2-{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 372118
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H28N6O/c29-22(20-15-28(26-25-20)13-16-7-2-1-3-8-16)27-12-6-9-17(14-27)21-23-18-10-4-5-11-19(18)24-21/h4-5,10-11,15-17H,1-3,6-9,12-14H2,(H,23,24)
• InChIKey: KSFVHHDKYAQWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4547102
• LogD (pH = 7.4): 3.6500416
• Log P: 3.6532886
• 摩尔折射率: 122.5566 cm^3
• 极化性: 43.570667 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.15
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4