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

• ChemBase编号: 775412
• 分子式: C26H34ClN3O2
• 平均质量: 456.02006
• 单一同位素质量: 455.23395502
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)Nc1cc(ccc1)C)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H34ClN3O2/c1-20-5-4-7-23(17-20)28-26(31)10-9-22-19-29(18-21-6-2-3-8-24(21)27)12-11-25(22)30-13-15-32-16-14-30/h2-8,17,22,25H,9-16,18-19H2,1H3,(H,28,31)/t22-,25+/m0/s1
• InChIKey: BUOZGHNMCHJNCF-WIOPSUGQSA-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-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(2-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8865508
• LogD (pH = 7.4): 3.202314
• Log P: 4.3229356
• 摩尔折射率: 132.5334 cm^3
• 极化性: 50.976196 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.73
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7