7-fluoro-2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]quinoline-4-carboxamide

• ChemBase编号: 441453
• 分子式: C21H26FN3OS
• 平均质量: 387.5140432
• 单一同位素质量: 387.17806169
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C21H26FN3OS/c1-14-12-19(18-3-2-15(22)13-20(18)23-14)21(26)24-16-4-8-25(9-5-16)17-6-10-27-11-7-17/h2-3,12-13,16-17H,4-11H2,1H3,(H,24,26)
• InChIKey: WKBMVSWRWHGJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.135116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99419314
• LogD (pH = 7.4): 0.38027856
• Log P: 2.3587554
• 摩尔折射率: 108.6665 cm^3
• 极化性: 42.735947 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.42
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3