N,N-diethyl-1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 481302
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H29N5O3/c1-4-24(5-2)20(27)17-10-12-25(13-11-17)21(28)19-15-26(23-22-19)14-16-6-8-18(29-3)9-7-16/h6-9,15,17H,4-5,10-14H2,1-3H3
• InChIKey: ZEDSWRXDSTYSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6980102
• LogD (pH = 7.4): 1.6980107
• Log P: 1.6980107
• 摩尔折射率: 122.3887 cm^3
• 极化性: 41.899 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: 0.2
• LOG S: -3.65
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4