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

• ChemBase ID: 348266
• Molecular Formular: C28H38ClFN4O
• Molecular Mass: 501.0789232
• Monoisotopic Mass: 500.27181776
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NC(C)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl)C
• InChI: InChI=1S/C28H38ClFN4O/c1-21(2)31-28(35)12-11-23-20-32(19-22-7-3-4-8-24(22)29)14-13-26(23)33-15-17-34(18-16-33)27-10-6-5-9-25(27)30/h3-10,21,23,26H,11-20H2,1-2H3,(H,31,35)/t23-,26+/m0/s1
• InChIKey: ZRJLDQPDVGNSII-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8958502
• LogD (pH = 7.4): 3.3776648
• Log P: 4.6647706
• Molar Refractivity: 142.7917 cm^3
• Polarizability: 54.847015 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: 3.46
• LOG S: -4.59
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7