4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase编号: 432368
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(#Cc1ccc(C(=O)NCCC2CN(CCC2)C)cc1)C(O)(C)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-20(2,24)12-10-16-6-8-18(9-7-16)19(23)21-13-11-17-5-4-14-22(3)15-17/h6-9,17,24H,4-5,11,13-15H2,1-3H3,(H,21,23)
• InChIKey: OUUKTNROPMYXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.687345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9753984
• LogD (pH = 7.4): 0.38191926
• Log P: 2.3831837
• 摩尔折射率: 96.408 cm^3
• 极化性: 37.410027 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6