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

• ChemBase编号: 539705
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1C1CCN(Cc2cc3c(OCCO3)cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)14-19-21-22-20(24(19)3)16-6-8-25(9-7-16)13-15-4-5-17-18(12-15)27-11-10-26-17/h4-5,12,16H,6-11,13-14H2,1-3H3
• InChIKey: FYPMYRNFDMYUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-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): -2.665454
• LogD (pH = 7.4): 0.13062976
• Log P: 0.9798596
• 摩尔折射率: 107.7324 cm^3
• 极化性: 40.741825 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: 1.32
• LOG S: -2.03
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 5