4-({1-cyclohexyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 846956
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)COCC1OCCC1)C1CCCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)COCC1CCCO1)C1CCCCC1
• InChI: InChI=1S/C21H36N4O2/c1-24-11-9-17(10-12-24)14-20-22-21(16-26-15-19-8-5-13-27-19)25(23-20)18-6-3-2-4-7-18/h17-19H,2-16H2,1H3
• InChIKey: WNYDEXGJQFHXPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.15
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.59

JChem

• 摩尔折射率: 119.2243 cm^3
• 极化性: 41.80799 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4201674
• LogD (pH = 7.4): 1.2678409
• Log P: 2.7925029