N-[3-(morpholin-4-yl)propyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 367401
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCCCN1CCOCC1
• InChI: InChI=1S/C17H30N6O2/c24-17(18-5-4-8-22-11-13-25-14-12-22)16-15-23(20-19-16)10-9-21-6-2-1-3-7-21/h15H,1-14H2,(H,18,24)
• InChIKey: UOQDONXRCCMAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(4-morpholinyl)propyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.113151
• LogD (pH = 7.4): -1.1111678
• Log P: 0.20951118
• 摩尔折射率: 109.0416 cm^3
• 极化性: 37.12152 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.31
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8