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

• ChemBase编号: 777386
• 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)cc(=O)n(cc1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccn(c(=O)c1)C)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-21-10-7-17(14-19(21)24)20(25)22-11-8-16(9-12-22)18(23)13-15-5-3-2-4-6-15/h2-7,10,14,16,18,23H,8-9,11-13H2,1H3
• InChIKey: LFBWYYDWCZDDGB-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.167562
• LogD (pH = 7.4): 1.1675631
• Log P: 1.1675631
• 摩尔折射率: 98.1369 cm^3
• 极化性: 37.128944 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: 0.6
• LOG S: -2.19
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4