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

• ChemBase编号: 687034
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(N2CC(Nc3cc(c(cc3)OC)OC)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C20H24N4O2/c1-14-6-7-15(12-21)20(22-14)24-10-4-5-17(13-24)23-16-8-9-18(25-2)19(11-16)26-3/h6-9,11,17,23H,4-5,10,13H2,1-3H3
• InChIKey: GCBGDGSLKZMBJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6823351
• LogD (pH = 7.4): 2.8673348
• Log P: 2.8702621
• 摩尔折射率: 103.3767 cm^3
• 极化性: 38.417477 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: 2.47
• LOG S: -4.14
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 5