1-{[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 683856
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c(ccc(c2)OC)OC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C22H31N5O4/c1-5-25(6-2)22(29)19-15-27(24-23-19)14-16-8-7-11-26(13-16)21(28)18-12-17(30-3)9-10-20(18)31-4/h9-10,12,15-16H,5-8,11,13-14H2,1-4H3
• InChIKey: YCDYTKHHOPMLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]methyl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{[1-(2,5-dimethoxybenzoyl)-3-piperidinyl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7123784
• LogD (pH = 7.4): 1.7123785
• Log P: 1.7123785
• 摩尔折射率: 129.3538 cm^3
• 极化性: 44.30751 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.46
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4