3-methoxy-1-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 696781
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C15H22N2O3S/c1-20-13-4-3-7-17(15(13)19)10-14(18)16-8-5-12(6-9-16)11-21-2/h3-4,7,12H,5-6,8-11H2,1-2H3
• InChIKey: YKFIHMIHKHVXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 3-methoxy-1-(2-{4-[(methylthio)methyl]piperidin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.291624
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6419728
• LogD (pH = 7.4): 0.6419728
• Log P: 0.6419728
• 摩尔折射率: 86.5827 cm^3
• 极化性: 32.60668 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.33
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5