N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 617542
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCC2(CCNCCC2)O)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C20H25N3O2/c1-15-18(17(8-12-22-15)16-6-3-2-4-7-16)19(24)23-14-20(25)9-5-11-21-13-10-20/h2-4,6-8,12,21,25H,5,9-11,13-14H2,1H3,(H,23,24)
• InChIKey: NSULKJAXGQNRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2-methyl-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.203755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.311279
• LogD (pH = 7.4): -1.3562574
• Log P: 1.0032729
• 摩尔折射率: 98.5868 cm^3
• 极化性: 39.30149 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.1
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4