1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 327183
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(C#N)CCC1)c1cc(ccc1)C
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C24H25N3O/c1-17-5-3-7-20(11-17)24-21(16-27-10-4-6-18(14-25)15-27)12-19-8-9-22(28-2)13-23(19)26-24/h3,5,7-9,11-13,18H,4,6,10,15-16H2,1-2H3
• InChIKey: DBJFLZHHLUAUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0980604
• LogD (pH = 7.4): 4.555811
• Log P: 4.74809
• 摩尔折射率: 111.9978 cm^3
• 极化性: 45.830563 Å^3
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.64
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4