3-(azocan-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 701750
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(N1CCOCC1)(CNC(=O)CCN1CCCCCCC1)c1ncccc1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H34N4O2/c26-21(9-13-24-11-6-2-1-3-7-12-24)23-18-20(19-8-4-5-10-22-19)25-14-16-27-17-15-25/h4-5,8,10,20H,1-3,6-7,9,11-18H2,(H,23,26)
• InChIKey: VWSPWHAKNPNHFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.755272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9101712
• LogD (pH = 7.4): -0.9934005
• Log P: 1.6617754
• 摩尔折射率: 107.6074 cm^3
• 极化性: 42.387615 Å^3
• 极化表面积: 57.7 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: 2.41
• LOG S: -2.69
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7