N-(4-cyanophenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 852289
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c20-15-16-4-6-17(7-5-16)21-19(24)23-9-2-1-3-18(23)8-10-22-11-13-25-14-12-22/h4-7,18H,1-3,8-14H2,(H,21,24)
• InChIKey: QONMBVHMLLZUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyanophenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-cyanophenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-cyanophenyl)-2-[2-(4-morpholinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.10343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35980803
• LogD (pH = 7.4): 1.7795507
• Log P: 1.9510959
• 摩尔折射率: 98.8839 cm^3
• 极化性: 37.351643 Å^3
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.28
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 4