3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-chlorophenyl)propanamide

• ChemBase ID: 863287
• Molecular Formular: C32H39ClN4O2
• Molecular Mass: 547.13066
• Monoisotopic Mass: 546.27615419
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2ccc(Cl)cc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C32H39ClN4O2/c1-39-31-10-6-5-9-30(31)37-21-19-36(20-22-37)29-17-18-35(23-25-7-3-2-4-8-25)24-26(29)11-16-32(38)34-28-14-12-27(33)13-15-28/h2-10,12-15,26,29H,11,16-24H2,1H3,(H,34,38)/t26-,29+/m0/s1
• InChIKey: PAJQUCMNMQNDPR-LITSAYRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1229614
• LogD (pH = 7.4): 3.6941807
• Log P: 5.608583
• Molar Refractivity: 161.4295 cm^3
• Polarizability: 61.77464 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.09
• LOG S: -6.88
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8