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

• ChemBase编号: 661790
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2c(C#N)cccn2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncccc2C#N)C)ccc1OC
• InChI: InChI=1S/C22H28N4O2/c1-25(13-10-17-8-9-20(27-2)21(14-17)28-3)19-7-5-12-26(16-19)22-18(15-23)6-4-11-24-22/h4,6,8-9,11,14,19H,5,7,10,12-13,16H2,1-3H3
• InChIKey: RBERYVWQKOYDCX-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)pyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.15889345
• LogD (pH = 7.4): 1.5640087
• Log P: 3.4961717
• 摩尔折射率: 111.8891 cm^3
• 极化性: 42.485817 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: 2.89
• LOG S: -3.7
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 7