2-[4-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 406625
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(nc(n1)C)C1CCN(C(=O)c2ncccc2)CC1)C1CCCCC1
• Canonical SMILES: Cc1nn(c(n1)C1CCN(CC1)C(=O)c1ccccn1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c1-15-22-19(25(23-15)17-7-3-2-4-8-17)16-10-13-24(14-11-16)20(26)18-9-5-6-12-21-18/h5-6,9,12,16-17H,2-4,7-8,10-11,13-14H2,1H3
• InChIKey: BPWBHHZBWDFMTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7098157
• LogD (pH = 7.4): 2.7098975
• Log P: 2.7098987
• 摩尔折射率: 112.3539 cm^3
• 极化性: 38.27363 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3