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

• ChemBase编号: 584363
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: n1(c(nnc1C1CCN(Cc2sccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C18H27N5S/c1-21(2)13-17-19-20-18(23(17)15-5-6-15)14-7-9-22(10-8-14)12-16-4-3-11-24-16/h3-4,11,14-15H,5-10,12-13H2,1-2H3
• InChIKey: CRBPSVXSOPJXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(2-thienylmethyl)piperidin-4-yl]-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): -2.2461102
• LogD (pH = 7.4): 0.47573793
• Log P: 1.845173
• 摩尔折射率: 100.8761 cm^3
• 极化性: 38.03921 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.83
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6