N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 354663
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H24N4O2S/c23-17-12-13-11-14(1-2-16(13)20-17)19-18(24)22-5-3-15(4-6-22)21-7-9-25-10-8-21/h1-2,11,15H,3-10,12H2,(H,19,24)(H,20,23)
• InChIKey: DBJKVXCITGAZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-oxo-1,3-dihydroindol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.976255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1246285
• LogD (pH = 7.4): -0.38821703
• Log P: 0.811532
• 摩尔折射率: 103.7292 cm^3
• 极化性: 38.36298 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.14
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2