3-(4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-1-yl)propan-1-ol

• ChemBase编号: 480226
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(CC1)CCCO)c1sccc1
• Canonical SMILES: OCCCN1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C22H27N3OS/c1-17-5-6-18-15-19(16-25-10-8-24(9-11-25)7-3-12-26)22(23-20(18)14-17)21-4-2-13-27-21/h2,4-6,13-15,26H,3,7-12,16H2,1H3
• InChIKey: DPOMZMMCAJLZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-1-yl)propan-1-ol
• IUPAC传统名: 3-(4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-1-yl)propan-1-ol
• 别名: 3-(4-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-1-piperazinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7189769
• LogD (pH = 7.4): 2.4675002
• Log P: 3.6129196
• 摩尔折射率: 112.4251 cm^3
• 极化性: 46.07383 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.71
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6