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

• ChemBase编号: 507502
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-20(2,24)11-9-16-6-4-8-18(14-16)19(23)21-12-10-17-7-5-13-22(3)15-17/h4,6,8,14,17,24H,5,7,9-13,15H2,1-3H3,(H,21,23)
• InChIKey: UVMVWPLYAAMFIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.889057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7160126
• LogD (pH = 7.4): 0.6413052
• Log P: 2.6425695
• 摩尔折射率: 100.1321 cm^3
• 极化性: 38.442387 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: 2.45
• LOG S: -3.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7