1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 823311
• 分子式: C21H27ClN4O3S
• 平均质量: 450.98208
• 单一同位素质量: 450.14923942
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H27ClN4O3S/c1-25-20(23-24-21(25)30-12-16-3-2-8-27-16)14-4-6-26(7-5-14)11-15-9-18-19(10-17(15)22)29-13-28-18/h9-10,14,16H,2-8,11-13H2,1H3
• InChIKey: ZDNNMOSAMIXALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2715914
• LogD (pH = 7.4): 2.857938
• Log P: 3.1508129
• 摩尔折射率: 120.1671 cm^3
• 极化性: 46.006344 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.43
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6