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

• ChemBase编号: 316430
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C19H28N6/c1-15-20-11-16(12-21-15)13-24-9-7-18(8-10-24)25-14-19(22-23-25)17-5-3-2-4-6-17/h11-12,14,17-18H,2-10,13H2,1H3
• InChIKey: CWYWRJQFHUZWDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18941529
• LogD (pH = 7.4): 1.8857814
• Log P: 2.3307374
• 摩尔折射率: 110.4645 cm^3
• 极化性: 37.835182 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.75
• LOG S: -2.17
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4