1-[1-(2-methylquinoline-4-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 788418
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C24H24N2O2/c1-17-14-21(20-11-5-6-12-22(20)25-17)24(28)26-13-7-10-19(16-26)23(27)15-18-8-3-2-4-9-18/h2-6,8-9,11-12,14,19H,7,10,13,15-16H2,1H3
• InChIKey: PFDACVGOGJGFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylquinoline-4-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(2-methylquinoline-4-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(2-methyl-4-quinolinyl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.3958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9493415
• LogD (pH = 7.4): 3.9531972
• Log P: 3.9532466
• 摩尔折射率: 109.9435 cm^3
• 极化性: 43.404312 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4