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

• ChemBase编号: 383664
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(CNC(=O)CCN2CCCCCCC2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H34N4O2/c26-21(8-12-24-10-4-2-1-3-5-11-24)23-18-20(19-7-6-9-22-17-19)25-13-15-27-16-14-25/h6-7,9,17,20H,1-5,8,10-16,18H2,(H,23,26)
• InChIKey: PNGAPEHTONMKQK-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-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-azocan-1-yl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.750871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4133337
• LogD (pH = 7.4): -1.2329546
• Log P: 1.4281143
• 摩尔折射率: 108.0545 cm^3
• 极化性: 42.386665 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