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

• ChemBase编号: 631894
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H26N6O2/c28-13-3-9-23-21(29)20-15-27(25-24-20)17-7-11-26(12-8-17)14-16-6-10-22-19-5-2-1-4-18(16)19/h1-2,4-6,10,15,17,28H,3,7-9,11-14H2,(H,23,29)
• InChIKey: ARRCYZZKCARLLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3701108
• LogD (pH = 7.4): -0.7181802
• Log P: 0.75918835
• 摩尔折射率: 122.0642 cm^3
• 极化性: 43.216343 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: 1.8
• LOG S: -3.71
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7