3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 501487
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(N(C(c1ccncc1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)C(c1ccncc1)C
• InChI: InChI=1S/C20H26N2O2/c1-15(17-9-12-21-13-10-17)22(4)19(23)18-7-5-6-16(14-18)8-11-20(2,3)24/h5-7,9-10,12-15,24H,8,11H2,1-4H3
• InChIKey: REFVYLXOTYDWEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.749428
• LogD (pH = 7.4): 2.85605
• Log P: 2.8576458
• 摩尔折射率: 97.0332 cm^3
• 极化性: 37.126987 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.42
• LOG S: -1.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6