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

• ChemBase编号: 388264
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccnc2c1cccc2)NC1CC1
• InChI: InChI=1S/C21H24N6O/c28-21(23-16-5-6-16)20-14-27(25-24-20)17-8-11-26(12-9-17)13-15-7-10-22-19-4-2-1-3-18(15)19/h1-4,7,10,14,16-17H,5-6,8-9,11-13H2,(H,23,28)
• InChIKey: MARWQAIHRYDWSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2743219
• LogD (pH = 7.4): 0.377667
• Log P: 1.8548951
• 摩尔折射率: 118.1177 cm^3
• 极化性: 41.869522 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5