N,N-bis(pyridin-3-ylmethyl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 853802
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N(C(=O)CCc1ccncc1)(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1cccnc1)CCc1ccncc1
• InChI: InChI=1S/C20H20N4O/c25-20(6-5-17-7-11-21-12-8-17)24(15-18-3-1-9-22-13-18)16-19-4-2-10-23-14-19/h1-4,7-14H,5-6,15-16H2
• InChIKey: RIIMNWZERDVPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(pyridin-3-ylmethyl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N,N-bis(pyridin-3-ylmethyl)-3-(pyridin-4-yl)propanamide
• 别名: 3-pyridin-4-yl-N,N-bis(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.230811
• LogD (pH = 7.4): 1.4881413
• Log P: 1.4919013
• 摩尔折射率: 96.3367 cm^3
• 极化性: 37.23213 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.76
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7