2-cyclohexyl-5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 785134
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nnc[nH]1)C1CN(Cc2cnc(nc2)C2CCCCC2)CCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C18H26N6/c1-2-5-15(6-3-1)17-19-9-14(10-20-17)11-24-8-4-7-16(12-24)18-21-13-22-23-18/h9-10,13,15-16H,1-8,11-12H2,(H,21,22,23)
• InChIKey: SRCKGIUEYQARTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 10.732021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6366295
• LogD (pH = 7.4): 1.1091388
• Log P: 1.7671369
• 摩尔折射率: 96.3455 cm^3
• 极化性: 36.076218 Å^3
• 极化表面积: 70.59 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: 1.19
• LOG S: -1.59
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4