2-methoxy-4-[4-(thian-4-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 325723
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-25-19-14-17(16-4-2-3-5-18(16)21-19)20(24)23-10-8-22(9-11-23)15-6-12-26-13-7-15/h2-5,14-15H,6-13H2,1H3
• InChIKey: AZNOFGHMMJYCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[4-(thian-4-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2-methoxy-4-[4-(thian-4-yl)piperazine-1-carbonyl]quinoline
• 别名: 2-methoxy-4-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30302244
• LogD (pH = 7.4): 2.0303226
• Log P: 2.565459
• 摩尔折射率: 106.131 cm^3
• 极化性: 42.008533 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.18
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3