3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 396361
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1c(C)[nH]c(cc1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-14-12-19(25)20(15(2)22-14)21(26)23-10-8-17(9-11-23)18(24)13-16-6-4-3-5-7-16/h3-7,12,17-18,24H,8-11,13H2,1-2H3,(H,22,25)
• InChIKey: VCDKUILSSVUFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}-2,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.782969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7571106
• LogD (pH = 7.4): 1.7570943
• Log P: 1.7571114
• 摩尔折射率: 104.5246 cm^3
• 极化性: 38.969616 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4