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

• ChemBase编号: 394059
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2nc(C)ccc2C#N)C)ccc1OC
• InChI: InChI=1S/C23H30N4O2/c1-17-7-9-19(15-24)23(25-17)27-12-5-6-20(16-27)26(2)13-11-18-8-10-21(28-3)22(14-18)29-4/h7-10,14,20H,5-6,11-13,16H2,1-4H3
• InChIKey: CYDVUXOTNLRBSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.28795218
• LogD (pH = 7.4): 1.6893858
• Log P: 3.627542
• 摩尔折射率: 116.4806 cm^3
• 极化性: 44.251152 Å^3
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.19
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 7