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

• ChemBase编号: 372948
• 分子式: C27H37ClN4O2
• 平均质量: 485.06128
• 单一同位素质量: 484.26050412
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)N(CCc1ncccc1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)N(CCc1ccccn1)C)N1CCOCC1
• InChI: InChI=1S/C27H37ClN4O2/c1-30(14-11-25-4-2-3-13-29-25)27(33)10-7-23-21-31(20-22-5-8-24(28)9-6-22)15-12-26(23)32-16-18-34-19-17-32/h2-6,8-9,13,23,26H,7,10-12,14-21H2,1H3/t23-,26+/m0/s1
• InChIKey: QJDQDFXCPLKUAV-JYFHCDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6567213
• LogD (pH = 7.4): 1.7176112
• Log P: 2.8409069
• 摩尔折射率: 137.4634 cm^3
• 极化性: 53.842476 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.54
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9