({5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 703682
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cc3c(OCO3)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)12-18-20-21-19(23(18)3)15-5-4-8-24(11-15)10-14-6-7-16-17(9-14)26-13-25-16/h6-7,9,15H,4-5,8,10-13H2,1-3H3
• InChIKey: FTAMRBHIQRSUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.547905
• LogD (pH = 7.4): 0.23558028
• Log P: 1.245868
• 摩尔折射率: 102.3879 cm^3
• 极化性: 38.89896 Å^3
• 极化表面积: 55.65 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: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.18
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 5