N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 369724
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N(C(=O)c1ccc(cc1)CCC(O)(C)C)(C1CC1)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccnc1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2,25)12-11-16-5-7-18(8-6-16)20(24)23(19-9-10-19)15-17-4-3-13-22-14-17/h3-8,13-14,19,25H,9-12,15H2,1-2H3
• InChIKey: ZEHOENWKEIJZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.6

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8343825
• LogD (pH = 7.4): 2.905626
• Log P: 2.9066353
• 摩尔折射率: 99.8256 cm^3
• 极化性: 38.23936 Å^3
• 极化表面积: 53.43 Å^2