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

• ChemBase编号: 476707
• 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(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-16(23)21-14-18-9-12-22(13-10-18)15-19-6-4-17(5-7-19)8-11-20(2,3)24/h4-7,18,24H,8-15H2,1-3H3,(H,21,23)
• InChIKey: ZQMKCZLGZYYCDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.43943578
• Log P: 2.0682995
• 摩尔折射率: 99.4732 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
• Acid pKa: 15.320465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1435438

Provided by Chembridge

• 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
• 质子受体: 3
• 质子供体: 2