5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 335101
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CC(COc3c(C)cccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C19H22N2O3/c1-14-5-2-3-7-17(14)24-13-15-6-4-10-21(12-15)19(23)16-8-9-18(22)20-11-16/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,20,22)
• InChIKey: UZRDOCWUPLNJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-({3-[(2-methylphenoxy)methyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7601107
• LogD (pH = 7.4): 1.7598654
• Log P: 1.7601154
• 摩尔折射率: 93.4047 cm^3
• 极化性: 35.34765 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.52
• LOG S: -2.88
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4