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

• ChemBase编号: 793510
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C21H31N7O2/c29-21(19-17-28(25-24-19)11-10-26-8-2-1-3-9-26)23-16-20(18-4-6-22-7-5-18)27-12-14-30-15-13-27/h4-7,17,20H,1-3,8-16H2,(H,23,29)
• InChIKey: IPKRJSZXMBOKGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.705728
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4781656
• LogD (pH = 7.4): -0.49792066
• Log P: 0.7161192
• 摩尔折射率: 126.3021 cm^3
• 极化性: 43.96239 Å^3
• 极化表面积: 88.41 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: 8
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.37
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8