3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}propanamide

• ChemBase编号: 546531
• 分子式: C32H37ClN4O2
• 平均质量: 545.11478
• 单一同位素质量: 544.26050412
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)Nc1ccc(/C=C/c2ncccc2)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)/C=C/c1ccccn1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C32H37ClN4O2/c33-30-7-2-1-5-26(30)23-36-18-16-31(37-19-21-39-22-20-37)27(24-36)11-15-32(38)35-29-13-9-25(10-14-29)8-12-28-6-3-4-17-34-28/h1-10,12-14,17,27,31H,11,15-16,18-24H2,(H,35,38)/b12-8+/t27-,31+/m0/s1
• InChIKey: XYJMYYLYDVODKF-XIASOZHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6709511
• LogD (pH = 7.4): 4.0439377
• Log P: 5.1653438
• 摩尔折射率: 160.343 cm^3
• 极化性: 61.504932 Å^3
• 极化表面积: 57.7 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: 4.43
• LOG S: -5.22
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9