N-cyclopropyl-1-{2-[1-(quinolin-5-ylmethyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 393608
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(nnn(c1)CCC1N(Cc2c3c(nccc3)ccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1Cc1cccc2c1cccn2)NC1CC1
• InChI: InChI=1S/C23H28N6O/c30-23(25-18-9-10-18)22-16-29(27-26-22)14-11-19-6-1-2-13-28(19)15-17-5-3-8-21-20(17)7-4-12-24-21/h3-5,7-8,12,16,18-19H,1-2,6,9-11,13-15H2,(H,25,30)
• InChIKey: QESBBJZVZDIHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-[1-(quinolin-5-ylmethyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-[1-(quinolin-5-ylmethyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{2-[1-(5-quinolinylmethyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.845443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5818093
• LogD (pH = 7.4): 0.66316646
• Log P: 2.8168266
• 摩尔折射率: 127.3633 cm^3
• 极化性: 45.55593 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7