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

• ChemBase编号: 429840
• 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)c2ccncc2)CCOCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(16-22-9-3-1-2-4-10-22)21-15-18(17-5-7-20-8-6-17)23-11-13-25-14-12-23/h5-8,18H,1-4,9-16H2,(H,21,24)
• InChIKey: RNGJGYDMYFFOAG-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-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-azepan-1-yl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.436851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0659251
• LogD (pH = 7.4): -0.04563257
• Log P: 0.74653286
• 摩尔折射率: 98.7541 cm^3
• 极化性: 38.702866 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