3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 456338
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-27-19-8-7-16-13-17(21(25)23-20(16)14-19)15-24-11-9-22(26,10-12-24)18-5-3-2-4-6-18/h2-8,13-14,26H,9-12,15H2,1H3,(H,23,25)
• InChIKey: ABONNEOPXJYGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
• 别名: 3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.133668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5433135
• LogD (pH = 7.4): 1.2238806
• Log P: 2.2292984
• 摩尔折射率: 107.8275 cm^3
• 极化性: 40.72478 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4