(3S,4R)-1-(3-chloro-4-ethoxybenzoyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 765521
• 分子式: C19H28ClNO3
• 平均质量: 353.88352
• 单一同位素质量: 353.17577144
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)Cl)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C19H28ClNO3/c1-5-24-17-7-6-14(11-16(17)20)18(22)21-9-8-19(4,23)15(12-21)10-13(2)3/h6-7,11,13,15,23H,5,8-10,12H2,1-4H3/t15-,19+/m0/s1
• InChIKey: WDQPKVWVTNROKP-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-chloro-4-ethoxybenzoyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(3-chloro-4-ethoxybenzoyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-(3-chloro-4-ethoxybenzoyl)-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3285356
• LogD (pH = 7.4): 3.3285358
• Log P: 3.3285358
• 摩尔折射率: 97.4759 cm^3
• 极化性: 37.723564 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5