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

• ChemBase编号: 670987
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(CC(CNC(=O)C)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-16(23)21-13-19-5-4-12-22(15-19)14-18-8-6-17(7-9-18)10-11-20(2,3)24/h6-9,19,24H,4-5,10-15H2,1-3H3,(H,21,23)
• InChIKey: ITLNFOKCWKUDSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0601472
• LogD (pH = 7.4): 0.55995685
• Log P: 2.1098564
• 摩尔折射率: 99.3744 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: 1.57
• LOG S: -2.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7