N,N-diethyl-1-{[1-(4-methoxybenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 625371
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2ccc(cc2)OC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H29N5O3/c1-4-24(5-2)21(28)19-15-26(23-22-19)14-16-7-6-12-25(13-16)20(27)17-8-10-18(29-3)11-9-17/h8-11,15-16H,4-7,12-14H2,1-3H3
• InChIKey: IJPYVAZUKHELTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(4-methoxybenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(4-methoxybenzoyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{[1-(4-methoxybenzoyl)-3-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8700495
• LogD (pH = 7.4): 1.8700498
• Log P: 1.8700498
• 摩尔折射率: 122.8906 cm^3
• 极化性: 41.76625 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 2.42
• LOG S: -3.34
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4