N-propyl-3-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 527328
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(N(Cc1cnccc1)CCC)CCc1cnccc1
• Canonical SMILES: CCCN(C(=O)CCc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O/c1-2-11-20(14-16-6-4-10-19-13-16)17(21)8-7-15-5-3-9-18-12-15/h3-6,9-10,12-13H,2,7-8,11,14H2,1H3
• InChIKey: FYEQWVDBQZFTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-3-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-propyl-3-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-propyl-3-pyridin-3-yl-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7002445
• LogD (pH = 7.4): 1.862099
• Log P: 1.8644309
• 摩尔折射率: 83.1536 cm^3
• 极化性: 32.222717 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.13
• LOG S: -0.93
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7