2-[({1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 821221
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H31N5O2/c28-22(21-16-27(25-24-21)14-11-18-7-2-1-3-8-18)26-13-6-10-20(15-26)29-17-19-9-4-5-12-23-19/h4-5,9,12,16,18,20H,1-3,6-8,10-11,13-15,17H2
• InChIKey: LILYRTQJPFOOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-{[(1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1836932
• LogD (pH = 7.4): 3.191729
• Log P: 3.1918325
• 摩尔折射率: 122.4294 cm^3
• 极化性: 42.74239 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -5.34
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7