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

• ChemBase编号: 547665
• 分子式: C16H29N5S2
• 平均质量: 355.56496
• 单一同位素质量: 355.18643795
• SMILES: n1(c(nnc1CN(C)C)C1CN(C2CSCCSC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C1CSCCSC1)C
• InChI: InChI=1S/C16H29N5S2/c1-19(2)10-15-17-18-16(20(15)3)13-5-4-6-21(9-13)14-11-22-7-8-23-12-14/h13-14H,4-12H2,1-3H3
• InChIKey: DHWPGEYREHCAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1,4-dithiepan-6-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.304864
• LogD (pH = 7.4): -0.62067115
• Log P: 0.851771
• 摩尔折射率: 104.3678 cm^3
• 极化性: 39.602856 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.91
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4