3-methoxy-1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 630147
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(=O)n(cccc1OC)CCC1N(C)CCCC1
• Canonical SMILES: COc1cccn(c1=O)CCC1CCCCN1C
• InChI: InChI=1S/C14H22N2O2/c1-15-9-4-3-6-12(15)8-11-16-10-5-7-13(18-2)14(16)17/h5,7,10,12H,3-4,6,8-9,11H2,1-2H3
• InChIKey: RJFUKRNYCZSDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[2-(1-methylpiperidin-2-yl)ethyl]pyridin-2-one
• 别名: 3-methoxy-1-[2-(1-methylpiperidin-2-yl)ethyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1895456
• LogD (pH = 7.4): -0.6939083
• Log P: 1.0952785
• 摩尔折射率: 74.3573 cm^3
• 极化性: 28.000912 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 1.14
• LOG S: -2.0
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4