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

• ChemBase编号: 537003
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-17-8-9-18-15-19(22(26)24-21(18)14-17)16-25-12-10-23(27-2,11-13-25)20-6-4-3-5-7-20/h3-9,14-15H,10-13,16H2,1-2H3,(H,24,26)
• InChIKey: HKGNLKAIESRYGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44585302
• LogD (pH = 7.4): 2.1153386
• Log P: 3.5435176
• 摩尔折射率: 111.1567 cm^3
• 极化性: 41.903774 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.73
• LOG S: -5.03
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4