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

• ChemBase编号: 694948
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H26N8O/c1-23-11-19-21-16(23)12-6-8-24(9-7-12)17(26)15-10-25(22-20-15)14-4-2-13(18)3-5-14/h10-14H,2-9,18H2,1H3/t13-,14+
• InChIKey: LYWHIPNBELHPCV-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4808004
• LogD (pH = 7.4): -3.1938882
• Log P: -0.45273572
• 摩尔折射率: 110.464 cm^3
• 极化性: 36.695316 Å^3
• 极化表面积: 107.75 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: 6
• 质子供体: 1
• Log P: -2.1
• LOG S: -1.33
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 3