3-(8-methylquinolin-5-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea

• ChemBase编号: 754191
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C(=O)(Nc1c2c(nccc2)c(cc1)C)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H28N4OS/c1-15-4-5-19(18-3-2-10-22-20(15)18)24-21(26)23-16-6-11-25(12-7-16)17-8-13-27-14-9-17/h2-5,10,16-17H,6-9,11-14H2,1H3,(H2,23,24,26)
• InChIKey: MIQQYAXZSBNSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methylquinolin-5-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea
• IUPAC传统名: 3-(8-methylquinolin-5-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea
• 别名: N-(8-methylquinolin-5-yl)-N'-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 12.978314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.72436136
• LogD (pH = 7.4): 0.66506886
• Log P: 2.6516292
• 摩尔折射率: 113.3611 cm^3
• 极化性: 44.44531 Å^3
• 极化表面积: 57.26 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: 2.88
• LOG S: -4.46
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3