1-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 733327
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C20H24N2O3/c1-16-6-4-8-18(12-16)25-15-17-7-5-11-21(13-17)20(24)14-22-10-3-2-9-19(22)23/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3
• InChIKey: PLPZYIQEQMQUNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.8
• 极化表面积: 51.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.291767
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0267208
• LogD (pH = 7.4): 2.0267208
• Log P: 2.0267208
• 摩尔折射率: 98.3868 cm^3
• 极化性: 37.187077 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5