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

• ChemBase编号: 462411
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)C1CN(Cc2cnccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cccnc1)C
• InChI: InChI=1S/C18H26N6O/c1-14(2)9-20-18(25)17-13-24(22-21-17)16-6-4-8-23(12-16)11-15-5-3-7-19-10-15/h3,5,7,10,13-14,16H,4,6,8-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: OBSIETQURPGTBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5225289
• LogD (pH = 7.4): 1.1987743
• Log P: 1.7157097
• 摩尔折射率: 108.3517 cm^3
• 极化性: 36.93472 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: 2.26
• LOG S: -3.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5