3-{[4-(3-hydroxyphenyl)piperidin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 771864
• 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(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C22H24N2O2/c1-15-5-6-21-18(11-15)12-19(22(26)23-21)14-24-9-7-16(8-10-24)17-3-2-4-20(25)13-17/h2-6,11-13,16,25H,7-10,14H2,1H3,(H,23,26)
• InChIKey: MCPJYEZKLGDPBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.099698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7649988
• LogD (pH = 7.4): 2.4089274
• Log P: 3.6205962
• 摩尔折射率: 106.9455 cm^3
• 极化性: 39.89492 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: 3.54
• LOG S: -4.18
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3