8-methoxy-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}quinoline

• ChemBase编号: 714132
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(N2CCN(Cc3nc(sc3)C)CC2)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H22N4OS/c1-14-20-16(13-25-14)12-22-8-10-23(11-9-22)18-7-6-15-4-3-5-17(24-2)19(15)21-18/h3-7,13H,8-12H2,1-2H3
• InChIKey: ORLXNJFZHIMNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}quinoline
• IUPAC传统名: 8-methoxy-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}quinoline
• 别名: 8-methoxy-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2509315
• LogD (pH = 7.4): 3.0778332
• Log P: 3.1106527
• 摩尔折射率: 100.9742 cm^3
• 极化性: 39.73078 Å^3
• 极化表面积: 41.49 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: 2.89
• LOG S: -3.24
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4