3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 564338
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H22N2O4/c1-20-11-3-4-17(18(20)22)19(23)21-12-9-16(10-13-21)25-15-7-5-14(24-2)6-8-15/h3-8,11,16H,9-10,12-13H2,1-2H3
• InChIKey: WHSMMQRPXIMHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 3-{[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): 0.96273
• LogD (pH = 7.4): 0.9627305
• Log P: 0.9627305
• 摩尔折射率: 95.0793 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