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

• ChemBase编号: 776700
• 分子式: C16H23ClN6
• 平均质量: 334.84702
• 单一同位素质量: 334.16727245
• SMILES: n1(c(nnc1C1CCN(c2ncc(cc2)Cl)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C16H23ClN6/c1-21(2)11-15-19-20-16(22(15)3)12-6-8-23(9-7-12)14-5-4-13(17)10-18-14/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: DNJSRMGSGYRYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(5-chloropyridin-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): 0.47897363
• LogD (pH = 7.4): 1.5542529
• Log P: 1.6142039
• 摩尔折射率: 95.6223 cm^3
• 极化性: 35.193165 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: 1.72
• LOG S: -2.1
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4