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

• ChemBase编号: 604181
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(nc2c(s1)cccc2)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H24N6S/c1-22(2)12-16-20-21-17(23(16)3)13-8-10-24(11-9-13)18-19-14-6-4-5-7-15(14)25-18/h4-7,13H,8-12H2,1-3H3
• InChIKey: FMFGQDANNQUFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1,3-benzothiazol-2-yl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3562188
• LogD (pH = 7.4): 2.3983402
• Log P: 2.4578502
• 摩尔折射率: 103.2049 cm^3
• 极化性: 39.487473 Å^3
• 极化表面积: 50.08 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: 1.86
• LOG S: -2.38
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4