4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine

• ChemBase编号: 778537
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(Cc2cc3c(cc2C)OCO3)CC1
• Canonical SMILES: Cc1cc2OCOc2cc1CN1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-9-17-18(26-13-25-17)10-15(14)11-23-7-5-16(6-8-23)24-12-19(21-22-24)20(2,3)4/h9-10,12,16H,5-8,11,13H2,1-4H3
• InChIKey: WKSSGKVWSHNMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1243695
• LogD (pH = 7.4): 2.8963099
• Log P: 3.8390708
• 摩尔折射率: 112.4841 cm^3
• 极化性: 39.13364 Å^3
• 极化表面积: 52.41 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: 2.93
• LOG S: -3.29
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4