3-(3-hydroxy-3-methylbutyl)-N-(1-methyl-6-oxopiperidin-3-yl)benzamide

• ChemBase编号: 692277
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC(NC(=O)c2cc(CCC(O)(C)C)ccc2)C1)C
• Canonical SMILES: O=C1CCC(CN1C)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,23)10-9-13-5-4-6-14(11-13)17(22)19-15-7-8-16(21)20(3)12-15/h4-6,11,15,23H,7-10,12H2,1-3H3,(H,19,22)
• InChIKey: FMSTZTRPKKATDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(1-methyl-6-oxo-3-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.935804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2429026
• LogD (pH = 7.4): 1.2429029
• Log P: 1.2429029
• 摩尔折射率: 90.1178 cm^3
• 极化性: 34.44508 Å^3
• 极化表面积: 69.64 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: 0.83
• LOG S: -2.23
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5