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

• ChemBase编号: 656454
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)c1cccnc1
• InChI: InChI=1S/C21H28N2O2/c1-5-19(18-7-6-14-22-15-18)23(4)20(24)17-10-8-16(9-11-17)12-13-21(2,3)25/h6-11,14-15,19,25H,5,12-13H2,1-4H3
• InChIKey: JBAKTIYTDLPQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(3-pyridinyl)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): 3.3115623
• LogD (pH = 7.4): 3.379215
• Log P: 3.3801682
• 摩尔折射率: 101.5572 cm^3
• 极化性: 38.9708 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.96
• LOG S: -2.06
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7