3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 626778
• 分子式: C27H37ClN4O
• 平均质量: 469.06188
• 单一同位素质量: 468.2655895
• SMILES: [C@H]1([C@H](N2CCCC2)CCN(C1)Cc1cc(Cl)ccc1)CCC(=O)N(CCc1ncccc1)C
• Canonical SMILES: Clc1cccc(c1)CN1CC[C@H]([C@H](C1)CCC(=O)N(CCc1ccccn1)C)N1CCCC1
• InChI: InChI=1S/C27H37ClN4O/c1-30(17-12-25-9-2-3-14-29-25)27(33)11-10-23-21-31(20-22-7-6-8-24(28)19-22)18-13-26(23)32-15-4-5-16-32/h2-3,6-9,14,19,23,26H,4-5,10-13,15-18,20-21H2,1H3/t23-,26+/m0/s1
• InChIKey: ZUPNHWKQRVPQRN-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0654001
• LogD (pH = 7.4): 0.69989216
• Log P: 3.4652047
• 摩尔折射率: 135.9299 cm^3
• 极化性: 53.156097 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.81
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9