3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 655353
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,25)11-10-16-7-6-8-17(15-16)19(24)21(3)13-14-22-12-5-4-9-18(22)23/h6-8,15,25H,4-5,9-14H2,1-3H3
• InChIKey: NOGNZIMTYNENHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(2-oxo-1-piperidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8513803
• LogD (pH = 7.4): 1.8513805
• Log P: 1.8513805
• 摩尔折射率: 99.9453 cm^3
• 极化性: 38.123062 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7