N-(3-hydroxypropyl)-1-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 432012
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nnn(c1)C1CN(Cc2c3c(ncc2)cccc3)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H26N6O2/c28-12-4-9-23-21(29)20-15-27(25-24-20)17-5-3-11-26(14-17)13-16-8-10-22-19-7-2-1-6-18(16)19/h1-2,6-8,10,15,17,28H,3-5,9,11-14H2,(H,23,29)
• InChIKey: JDBMTRQMYGHLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-1-[1-(4-quinolinylmethyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7299821
• LogD (pH = 7.4): 0.004955692
• Log P: 1.2165912
• 摩尔折射率: 121.8434 cm^3
• 极化性: 43.21629 Å^3
• 极化表面积: 96.17 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: 7
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.73
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7