1-cyclohexanecarbonyl-4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 696596
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCC2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C1CCCCC1
• InChI: InChI=1S/C21H30N6O/c28-21(17-4-2-1-3-5-17)26-11-8-16(9-12-26)20-24-23-19(27(20)18-6-7-18)14-25-13-10-22-15-25/h10,13,15-18H,1-9,11-12,14H2
• InChIKey: XSICGBXDFNMLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclohexanecarbonyl-4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclohexylcarbonyl)-4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9110414
• LogD (pH = 7.4): 1.3757886
• Log P: 1.4364974
• 摩尔折射率: 108.7684 cm^3
• 极化性: 41.010284 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.18
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5