5-acetyl-3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 725932
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C22H26N2O4/c1-14-19(15(2)25)13-20(21(27)23-14)22(28)24-12-4-3-5-17(24)9-6-16-7-10-18(26)11-8-16/h7-8,10-11,13,17,26H,3-6,9,12H2,1-2H3,(H,23,27)
• InChIKey: RGXJLCXTRDJWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.423764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2754862
• LogD (pH = 7.4): 2.27154
• Log P: 2.2755375
• 摩尔折射率: 108.8663 cm^3
• 极化性: 40.953636 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.63
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 5