5-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 625096
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-14-11-19(24)17(13-21-14)20(25)22-9-7-16(8-10-22)18(23)12-15-5-3-2-4-6-15/h2-6,11,13,16,18,23H,7-10,12H2,1H3,(H,21,24)
• InChIKey: BALFBPLGMMRKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.122882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5550382
• LogD (pH = 7.4): 1.5550308
• Log P: 1.5550387
• 摩尔折射率: 98.7055 cm^3
• 极化性: 37.128944 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: 0.42
• LOG S: -2.04
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4