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

• ChemBase编号: 424434
• 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)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H26N6O2/c1-29-13-10-23-21(28)20-15-27(25-24-20)17-7-11-26(12-8-17)14-16-6-9-22-19-5-3-2-4-18(16)19/h2-6,9,15,17H,7-8,10-14H2,1H3,(H,23,28)
• InChIKey: NQXRRZVMRYTQNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7868932
• LogD (pH = 7.4): -0.13493004
• Log P: 1.3423551
• 摩尔折射率: 121.95 cm^3
• 极化性: 43.288944 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 2.1
• LOG S: -3.65
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6