1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 540969
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1CC(C#N)CCC1)c1cc(ccc1)C
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc2c(OC)ccc(c2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C25H27N3O2/c1-17-6-4-8-19(12-17)24-20(16-28-11-5-7-18(14-26)15-28)13-21-22(29-2)9-10-23(30-3)25(21)27-24/h4,6,8-10,12-13,18H,5,7,11,15-16H2,1-3H3
• InChIKey: HDEREYSEQPPXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1985636
• LogD (pH = 7.4): 4.4764867
• Log P: 4.590419
• 摩尔折射率: 118.461 cm^3
• 极化性: 48.30774 Å^3
• 极化表面积: 58.38 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: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.82
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5