2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 708637
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)NC1CCCN(C1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C21H26N4O2/c1-14-10-15(2)23-21(18(14)12-22)25-9-5-6-17(13-25)24-16-7-8-19(26-3)20(11-16)27-4/h7-8,10-11,17,24H,5-6,9,13H2,1-4H3
• InChIKey: MLZLGKAZUGBVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1573544
• LogD (pH = 7.4): 3.3802247
• Log P: 3.3836834
• 摩尔折射率: 108.4179 cm^3
• 极化性: 40.18099 Å^3
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.64
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 5