2-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-yl)-N-methylacetamide

• ChemBase编号: 552568
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-20(2,24)11-8-16-4-6-18(7-5-16)15-22-12-9-17(10-13-22)14-19(23)21-3/h4-7,17,24H,8-15H2,1-3H3,(H,21,23)
• InChIKey: AWVZJPHMLMJQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-yl)-N-methylacetamide
• 别名: 2-{1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-piperidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.319107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.81898284
• LogD (pH = 7.4): 0.8629266
• Log P: 2.25612
• 摩尔折射率: 99.5055 cm^3
• 极化性: 38.660492 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7