3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]benzamide

• ChemBase编号: 377225
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCCN1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCCN1CCCCC1
• InChI: InChI=1S/C21H34N2O2/c1-21(2,25)12-11-18-9-7-10-19(17-18)20(24)22(3)13-8-16-23-14-5-4-6-15-23/h7,9-10,17,25H,4-6,8,11-16H2,1-3H3
• InChIKey: JSDUPYPGNSLSDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41217718
• LogD (pH = 7.4): 1.0968008
• Log P: 2.8632405
• 摩尔折射率: 105.1852 cm^3
• 极化性: 40.285873 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8