1-{1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 709245
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CN(C(=O)Cc2ccc(cc2)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H29N5O3/c1-15(2)12-22-21(28)19-14-26(24-23-19)17-5-4-10-25(13-17)20(27)11-16-6-8-18(29-3)9-7-16/h6-9,14-15,17H,4-5,10-13H2,1-3H3,(H,22,28)
• InChIKey: NLEBVIFZRRFOGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1124716
• LogD (pH = 7.4): 2.1124535
• Log P: 2.1124718
• 摩尔折射率: 121.3523 cm^3
• 极化性: 41.977207 Å^3
• 极化表面积: 89.35 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: 1.34
• LOG S: -4.81
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5