N,N-diethyl-1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 789052
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1nnn(c1)CCN1CCCCC1)CC
• InChI: InChI=1S/C20H34N6O2/c1-3-24(4-2)19(27)17-9-8-12-25(15-17)20(28)18-16-26(22-21-18)14-13-23-10-6-5-7-11-23/h16-17H,3-15H2,1-2H3
• InChIKey: GHYKXQCGAYLKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7867146
• LogD (pH = 7.4): -0.052216653
• Log P: 1.156127
• 摩尔折射率: 121.32 cm^3
• 极化性: 41.63362 Å^3
• 极化表面积: 74.57 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: 1.24
• LOG S: -1.58
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5