N-(1H-indazol-6-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 661883
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H23N5OS/c23-17(19-14-2-1-13-12-18-20-16(13)11-14)22-5-3-15(4-6-22)21-7-9-24-10-8-21/h1-2,11-12,15H,3-10H2,(H,18,20)(H,19,23)
• InChIKey: IKHGBPQKIFATPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-6-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1H-indazol-6-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-1H-indazol-6-yl-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.826468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9003905
• LogD (pH = 7.4): -0.1639722
• Log P: 1.0357895
• 摩尔折射率: 100.2174 cm^3
• 极化性: 38.51633 Å^3
• 极化表面积: 64.26 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: 1.44
• LOG S: -2.95
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2