N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 606876
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H27N7O2/c27-19(17-14-26(24-23-17)13-15-3-1-5-20-11-15)22-12-16-4-2-6-21-18(16)25-7-9-28-10-8-25/h2,4,6,14-15,20H,1,3,5,7-13H2,(H,22,27)
• InChIKey: BBYYFZSDEORARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.677524
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2794912
• LogD (pH = 7.4): -2.163987
• Log P: 0.4584506
• 摩尔折射率: 118.0694 cm^3
• 极化性: 39.914547 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.47
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6