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

• ChemBase编号: 469391
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H26N2O3/c1-2-22-11-10-18(15-20(22)25)21(26)23-12-8-17(9-13-23)19(24)14-16-6-4-3-5-7-16/h3-7,10-11,15,17,19,24H,2,8-9,12-14H2,1H3
• InChIKey: IZMUYVFALYPATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}-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): 1.5243701
• LogD (pH = 7.4): 1.524371
• Log P: 1.524371
• 摩尔折射率: 102.8855 cm^3
• 极化性: 38.969616 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.75
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5