N-(2H-1,3-benzodioxol-5-yl)-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide

• ChemBase ID: 519486
• Molecular Formular: C32H36ClFN4O3
• Molecular Mass: 579.1046432
• Monoisotopic Mass: 578.24599693
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)Nc2cc3c(OCO3)cc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C32H36ClFN4O3/c33-26-6-2-1-5-23(26)20-36-14-13-28(37-15-17-38(18-16-37)29-8-4-3-7-27(29)34)24(21-36)9-12-32(39)35-25-10-11-30-31(19-25)41-22-40-30/h1-8,10-11,19,24,28H,9,12-18,20-22H2,(H,35,39)/t24-,28+/m0/s1
• InChIKey: LWTTXYYJPMWWEB-RBJSKKJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223159
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7632694
• LogD (pH = 7.4): 4.245084
• Log P: 5.5321894
• Molar Refractivity: 160.9496 cm^3
• Polarizability: 61.38098 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -5.38
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8