2-(morpholin-4-yl)-N-[3-(pyridin-2-yl)propyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 748818
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(C(=O)NCCCc2ncccc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c24-19(22-10-4-7-17-6-1-2-9-21-17)18(16-5-3-8-20-15-16)23-11-13-25-14-12-23/h1-3,5-6,8-9,15,18H,4,7,10-14H2,(H,22,24)
• InChIKey: WANLXEAPLATVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[3-(pyridin-2-yl)propyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[3-(pyridin-2-yl)propyl]-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-2-(3-pyridinyl)-N-[3-(2-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.988238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52809685
• LogD (pH = 7.4): 0.6966696
• Log P: 0.6990893
• 摩尔折射率: 95.455 cm^3
• 极化性: 37.391068 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.7
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7