N-cyclopentyl-1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 832797
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(nnn(c1)C1CN(CC(C)(C)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)CC(C)(C)C)NC1CCCC1
• InChI: InChI=1S/C18H31N5O/c1-18(2,3)13-22-10-6-9-15(11-22)23-12-16(20-21-23)17(24)19-14-7-4-5-8-14/h12,14-15H,4-11,13H2,1-3H3,(H,19,24)
• InChIKey: HIONOLBCLJUIIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.83475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2844337
• LogD (pH = 7.4): 1.2840884
• Log P: 2.9416118
• 摩尔折射率: 106.7073 cm^3
• 极化性: 36.718765 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5