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

• ChemBase编号: 688937
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H27N7O/c26-18(24-10-4-14(5-11-24)17-20-8-9-21-17)16-13-25(23-22-16)12-6-15-3-1-2-7-19-15/h8-9,13-15,19H,1-7,10-12H2,(H,20,21)
• InChIKey: LAGAKCZIHHHFIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.897593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4172359
• LogD (pH = 7.4): -2.2785888
• Log P: 0.5840592
• 摩尔折射率: 110.4119 cm^3
• 极化性: 37.62463 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.3
• LOG S: -2.01
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5