N-(2-methylquinolin-8-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 409011
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C20H26N4OS/c1-15-5-6-16-3-2-4-18(19(16)21-15)22-20(25)24-9-7-17(8-10-24)23-11-13-26-14-12-23/h2-6,17H,7-14H2,1H3,(H,22,25)
• InChIKey: NZTJOKIVNPXAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylquinolin-8-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methylquinolin-8-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(2-methylquinolin-8-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.770608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94815266
• LogD (pH = 7.4): 0.8018161
• Log P: 2.0017526
• 摩尔折射率: 108.7151 cm^3
• 极化性: 42.6016 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.3
• LOG S: -4.72
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2