4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 425694
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C19H22N2O3/c1-13-10-15(12-18(22)20-13)19(23)21-9-4-3-8-17(21)14-6-5-7-16(11-14)24-2/h5-7,10-12,17H,3-4,8-9H2,1-2H3,(H,20,22)
• InChIKey: OHDSGZZMOIEWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 4-{[2-(3-methoxyphenyl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7713301
• LogD (pH = 7.4): 1.7712288
• Log P: 1.7713331
• 摩尔折射率: 94.3672 cm^3
• 极化性: 35.41819 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.61
• LOG S: -2.96
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3