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

• ChemBase编号: 423933
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nnn(c1)C1CN(Cc2c3c(ncc2)cccc3)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C22H28N6O/c1-16(2)12-24-22(29)21-15-28(26-25-21)18-6-5-11-27(14-18)13-17-9-10-23-20-8-4-3-7-19(17)20/h3-4,7-10,15-16,18H,5-6,11-14H2,1-2H3,(H,24,29)
• InChIKey: CBUANHXTVXLKJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14447017
• LogD (pH = 7.4): 1.8794099
• Log P: 3.0910368
• 摩尔折射率: 124.4299 cm^3
• 极化性: 44.444283 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5