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

• ChemBase编号: 633245
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nc(cc2)OC)OC)CC1)CN(C)C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H28N6O3/c1-23(2)12-15-21-22-17(24(15)3)13-8-10-25(11-9-13)19(26)14-6-7-16(27-4)20-18(14)28-5/h6-7,13H,8-12H2,1-5H3
• InChIKey: RDZNLCYCDNRCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(2,6-dimethoxypyridin-3-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.559673
• LogD (pH = 7.4): 0.4278835
• Log P: 0.47922286
• 摩尔折射率: 108.5006 cm^3
• 极化性: 40.17335 Å^3
• 极化表面积: 85.61 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: 7
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.07
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6