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

• ChemBase ID: 714922
• Molecular Formular: C33H42N4O2
• Molecular Mass: 526.71218
• Monoisotopic Mass: 526.3307766
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2ccc(cc2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C33H42N4O2/c1-26-12-15-29(16-13-26)34-33(38)17-14-28-25-35(24-27-8-4-3-5-9-27)19-18-30(28)36-20-22-37(23-21-36)31-10-6-7-11-32(31)39-2/h3-13,15-16,28,30H,14,17-25H2,1-2H3,(H,34,38)/t28-,30+/m0/s1
• InChIKey: DKCIAIOYRPTCCY-MFMCTBQISA-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-methylphenyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methylphenyl)propanamide
• Synonyms: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(4-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.567901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0323381
• LogD (pH = 7.4): 3.6035573
• Log P: 5.5179596
• Molar Refractivity: 161.6659 cm^3
• Polarizability: 61.709103 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: 4.62
• LOG S: -6.12
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8