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

• ChemBase编号: 448411
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(C#N)CCC1)c1sccc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc2ccc(cc2nc1c1cccs1)OC
• InChI: InChI=1S/C21H21N3OS/c1-25-18-7-6-16-10-17(14-24-8-2-4-15(12-22)13-24)21(23-19(16)11-18)20-5-3-9-26-20/h3,5-7,9-11,15H,2,4,8,13-14H2,1H3
• InChIKey: FAFWNHRPLRKRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-{[7-methoxy-2-(2-thienyl)-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): 2.6848683
• LogD (pH = 7.4): 3.9127302
• Log P: 4.0118165
• 摩尔折射率: 103.8465 cm^3
• 极化性: 42.647728 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: 3.44
• LOG S: -4.04
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4