(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 554103
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)NCCc2ccccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H28N2O3/c1-17(2)13-20(12-10-18(17,22)14-23-3)16(21)19-11-9-15-7-5-4-6-8-15/h4-8,22H,9-14H2,1-3H3,(H,19,21)/t18-/m1/s1
• InChIKey: ZCLWSJARWMULRU-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: (4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: (4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-(2-phenylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4868561
• LogD (pH = 7.4): 1.4868562
• Log P: 1.4868566
• 摩尔折射率: 90.617 cm^3
• 极化性: 35.354603 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.56
• LOG S: -3.72
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5