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

• ChemBase编号: 367340
• 分子式: C32H41N5O2
• 平均质量: 527.70024
• 单一同位素质量: 527.32602558
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC(=O)Nc2cc(ccc2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1cccc(c1)C)Cc1ccccn1
• InChI: InChI=1S/C32H41N5O2/c1-25-8-7-10-27(22-25)34-32(38)14-13-26-23-35(24-28-9-5-6-16-33-28)17-15-29(26)36-18-20-37(21-19-36)30-11-3-4-12-31(30)39-2/h3-12,16,22,26,29H,13-15,17-21,23-24H2,1-2H3,(H,34,38)/t26-,29+/m0/s1
• InChIKey: MJFCZPIOXCGZSH-LITSAYRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(2-pyridinylmethyl)-3-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8850843
• LogD (pH = 7.4): 3.1272259
• Log P: 4.381759
• 摩尔折射率: 158.9868 cm^3
• 极化性: 60.79153 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.76
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8