N,N-dimethyl-1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-amine

• ChemBase编号: 637858
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(N(C)C)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC(C1)N(C)C
• InChI: InChI=1S/C16H28N6O/c1-20(2)14-4-3-9-21(10-14)16(23)15-11-22(19-18-15)13-7-5-12(17)6-8-13/h11-14H,3-10,17H2,1-2H3/t12-,13+,14?
• InChIKey: PPBHISPQKWPDCD-PBWFPOADSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}piperidin-3-amine
• 别名: 1-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N,N-dimethylpiperidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6920214
• LogD (pH = 7.4): -3.7758617
• Log P: 0.49395204
• 摩尔折射率: 101.3897 cm^3
• 极化性: 34.570744 Å^3
• 极化表面积: 80.28 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: 1
• Log P: -1.55
• LOG S: -1.52
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3