5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 466212
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)cn(c(=O)cc1)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H22N2O4/c1-20-13-14(3-8-18(20)22)19(23)21-11-9-17(10-12-21)25-16-6-4-15(24-2)5-7-16/h3-8,13,17H,9-12H2,1-2H3
• InChIKey: CBTLOROTAFBBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81053984
• LogD (pH = 7.4): 0.8105413
• Log P: 0.8105413
• 摩尔折射率: 95.0042 cm^3
• 极化性: 36.1114 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4