2-(azepan-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 642710
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(CNC(=O)CN2CCCCCC2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(16-22-8-3-1-2-4-9-22)21-15-18(17-6-5-7-20-14-17)23-10-12-25-13-11-23/h5-7,14,18H,1-4,8-13,15-16H2,(H,21,24)
• InChIKey: GNSNRFBVUMCTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-azepan-1-yl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.438951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0058527
• LogD (pH = 7.4): -0.031493764
• Log P: 0.74653286
• 摩尔折射率: 98.7541 cm^3
• 极化性: 38.703148 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.17
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6