(3S,4R)-3-benzyl-4-methyl-1-(1-phenylcyclopropanecarbonyl)piperidin-4-ol

• ChemBase编号: 650590
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: C1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C23H27NO2/c1-22(26)14-15-24(17-20(22)16-18-8-4-2-5-9-18)21(25)23(12-13-23)19-10-6-3-7-11-19/h2-11,20,26H,12-17H2,1H3/t20-,22+/m0/s1
• InChIKey: LGWPZFKSRIHUQW-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-(1-phenylcyclopropanecarbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-(1-phenylcyclopropanecarbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(1-phenylcyclopropyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5430105
• LogD (pH = 7.4): 3.5430107
• Log P: 3.5430107
• 摩尔折射率: 103.7294 cm^3
• 极化性: 40.564255 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4