3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 469201
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cc2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-25-21-10-6-5-9-19(21)16-20(23(25)28)24(29)26-13-11-18(12-14-26)22(27)15-17-7-3-2-4-8-17/h2-10,16,18,22,27H,11-15H2,1H3
• InChIKey: WSCULNXGVHKMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 3-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5404224
• LogD (pH = 7.4): 2.5404227
• Log P: 2.5404227
• 摩尔折射率: 113.6651 cm^3
• 极化性: 43.338547 Å^3
• 极化表面积: 60.85 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: 2.37
• LOG S: -4.07
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4