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

• ChemBase编号: 847869
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C21H26N2O3/c1-15-6-13-19(20(25)22(15)2)21(26)23-14-4-3-5-17(23)10-7-16-8-11-18(24)12-9-16/h6,8-9,11-13,17,24H,3-5,7,10,14H2,1-2H3
• InChIKey: MOXMGFDOWQWTLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7344902
• LogD (pH = 7.4): 2.7311616
• Log P: 2.7345343
• 摩尔折射率: 104.2127 cm^3
• 极化性: 39.03066 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: 2.24
• LOG S: -3.12
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4