4-(3-hydroxy-3-methylbutyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

• ChemBase编号: 760957
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(CCNC(=O)c2ccc(cc2)CCC(O)(C)C)CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,23)12-10-15-6-8-16(9-7-15)18(22)20-13-11-17-5-4-14-21(17)3/h6-9,17,23H,4-5,10-14H2,1-3H3,(H,20,22)
• InChIKey: PCOZTKAQCFJUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.982157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0818459
• LogD (pH = 7.4): 0.32439038
• Log P: 2.254763
• 摩尔折射率: 95.3577 cm^3
• 极化性: 36.598965 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: 2.01
• LOG S: -3.24
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7