2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 527404
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H29N3O2S/c24-19(17-13-14-3-1-2-4-18(14)22-20(17)25)21-15-5-9-23(10-6-15)16-7-11-26-12-8-16/h13,15-16H,1-12H2,(H,21,24)(H,22,25)
• InChIKey: WWFBIVHBCSDRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.977725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5223186
• LogD (pH = 7.4): -1.1979215
• Log P: 0.7004743
• 摩尔折射率: 108.1666 cm^3
• 极化性: 41.17387 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3