1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 542008
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3S/c1-21-16(19-20-18(21)26-2)9-12-5-7-22(8-6-12)17(23)13-3-4-14-15(10-13)25-11-24-14/h3-4,10,12H,5-9,11H2,1-2H3
• InChIKey: BMZVPZVPTAEWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-(1,3-benzodioxol-5-ylcarbonyl)-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9327133
• LogD (pH = 7.4): 1.9330572
• Log P: 1.9330616
• 摩尔折射率: 101.8086 cm^3
• 极化性: 38.1151 Å^3
• 极化表面积: 69.48 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: 0.77
• LOG S: -2.59
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4