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

• ChemBase编号: 487351
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2ccccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-16(2)14-22-21(28)19-15-26(24-23-19)18-10-12-25(13-11-18)20(27)9-8-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H,22,28)
• InChIKey: GZQTZVWIJLAJHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2573085
• LogD (pH = 7.4): 2.2572906
• Log P: 2.257309
• 摩尔折射率: 119.7109 cm^3
• 极化性: 41.283634 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.29
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6