N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 513715
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(N2CCOCC2)c(CNC(=O)CCc2cnccc2)cccn1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H22N4O2/c23-17(6-5-15-3-1-7-19-13-15)21-14-16-4-2-8-20-18(16)22-9-11-24-12-10-22/h1-4,7-8,13H,5-6,9-12,14H2,(H,21,23)
• InChIKey: GWDKIEHKRJOUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.169333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48784888
• LogD (pH = 7.4): 1.2221167
• Log P: 1.2454255
• 摩尔折射率: 92.8009 cm^3
• 极化性: 35.16681 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -3.06
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6