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

• ChemBase编号: 747418
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(C)CCCC1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC1CCCCN1CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-16-7-4-5-13-22(16)14-12-21-19(23)18-9-6-8-17(15-18)10-11-20(2,3)24/h6,8-9,15-16,24H,4-5,7,10-14H2,1-3H3,(H,21,23)
• InChIKey: QCVMSQQRVVKMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.877025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09346996
• LogD (pH = 7.4): 1.8385998
• Log P: 2.9961796
• 摩尔折射率: 99.8419 cm^3
• 极化性: 38.44238 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: 2.58
• LOG S: -3.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7