1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 825897
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2cc3c(c(c2)OC)OCO3)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O3S/c1-4-8-28-20-22-21-19(23(20)2)15-6-5-7-24(12-15)11-14-9-16(25-3)18-17(10-14)26-13-27-18/h4,9-10,15H,1,5-8,11-13H2,2-3H3
• InChIKey: DQVNPKZMBYUIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7409533
• LogD (pH = 7.4): 2.4707599
• Log P: 3.0135725
• 摩尔折射率: 112.4255 cm^3
• 极化性: 42.732304 Å^3
• 极化表面积: 61.64 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: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.76
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6