1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 462752
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2cc3c(OCCO3)cc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H26N4O2S/c1-22-18(20-21-19(22)26-2)12-14-5-7-23(8-6-14)13-15-3-4-16-17(11-15)25-10-9-24-16/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: HHNUXAVTQDQVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): -0.25646377
• LogD (pH = 7.4): 1.5152127
• Log P: 2.466365
• 摩尔折射率: 106.67 cm^3
• 极化性: 40.44794 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.85
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5