N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 442806
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: C(c1ncccc1C)(C1CC1)NC(=O)CCc1ccncc1
• Canonical SMILES: O=C(NC(c1ncccc1C)C1CC1)CCc1ccncc1
• InChI: InChI=1S/C18H21N3O/c1-13-3-2-10-20-17(13)18(15-5-6-15)21-16(22)7-4-14-8-11-19-12-9-14/h2-3,8-12,15,18H,4-7H2,1H3,(H,21,22)
• InChIKey: PXQHCMYCHHOHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.332452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1858768
• LogD (pH = 7.4): 2.346491
• Log P: 2.3488514
• 摩尔折射率: 85.1906 cm^3
• 极化性: 33.25717 Å^3
• 极化表面积: 54.88 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: 1.05
• LOG S: -0.95
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6