N-[3-(1H-imidazol-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 733535
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(C(=O)NCCCn2cncc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCCn1cncc1
• InChI: InChI=1S/C17H23N5O2/c23-17(20-5-2-7-21-8-6-19-14-21)16(15-3-1-4-18-13-15)22-9-11-24-12-10-22/h1,3-4,6,8,13-14,16H,2,5,7,9-12H2,(H,20,23)
• InChIKey: CSOCMRMFXYDESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.017804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1044204
• LogD (pH = 7.4): -0.51842326
• Log P: -0.4479706
• 摩尔折射率: 90.873 cm^3
• 极化性: 35.11535 Å^3
• 极化表面积: 72.28 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: -0.67
• LOG S: -1.04
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7