(1s,4s)-4-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 418147
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H25N7O/c18-13-1-3-14(4-2-13)24-11-15(21-22-24)17(25)23-9-5-12(6-10-23)16-19-7-8-20-16/h7-8,11-14H,1-6,9-10,18H2,(H,19,20)/t13-,14+
• InChIKey: WHXPPRFYIRWYIQ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

理论计算性质

JChem

• Acid pKa: 12.897693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5121183
• LogD (pH = 7.4): -2.5023575
• Log P: 0.28403988
• 摩尔折射率: 105.3511 cm^3
• 极化性: 35.78939 Å^3
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.43
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3