3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide

• ChemBase ID: 393059
• Molecular Formular: C30H40ClFN4O
• Molecular Mass: 527.1162032
• Monoisotopic Mass: 526.28746782
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)NC2CCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H40ClFN4O/c31-25-12-9-23(10-13-25)21-34-16-15-28(24(22-34)11-14-30(37)33-26-5-1-2-6-26)35-17-19-36(20-18-35)29-8-4-3-7-27(29)32/h3-4,7-10,12-13,24,26,28H,1-2,5-6,11,14-22H2,(H,33,37)/t24-,28+/m0/s1
• InChIKey: KMAHMXCXAXIGGA-RBJSKKJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7720175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4649261
• LogD (pH = 7.4): 3.950333
• Log P: 5.2460895
• Molar Refractivity: 150.0375 cm^3
• Polarizability: 57.796818 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -6.54
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 8