3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 418633
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-16-7-8-20-17(13-16)14-18(21(25)23-20)15-24-11-9-22(26,10-12-24)19-5-3-2-4-6-19/h2-8,13-14,26H,9-12,15H2,1H3,(H,23,25)
• InChIKey: XLHYRWDUIJCHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• 别名: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.06522196
• LogD (pH = 7.4): 1.8239557
• Log P: 2.900391
• 摩尔折射率: 106.4055 cm^3
• 极化性: 39.984535 Å^3
• 极化表面积: 52.57 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: 2.67
• LOG S: -4.02
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3