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

• ChemBase编号: 581749
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)cc(=O)n(cc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C19H22N2O3/c1-14-4-3-5-17(12-14)24-16-7-10-21(11-8-16)19(23)15-6-9-20(2)18(22)13-15/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3
• InChIKey: HZJPWHHSUYSAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-4-[4-(3-methylphenoxy)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-4-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.481633
• LogD (pH = 7.4): 1.4816339
• Log P: 1.4816339
• 摩尔折射率: 93.5822 cm^3
• 极化性: 35.34666 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.88
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3