2-methyl-5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 392083
• 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)c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H22N2O3/c1-13-4-3-5-16(10-13)24-15-6-8-21(9-7-15)19(23)17-12-20-14(2)11-18(17)22/h3-5,10-12,15H,6-9H2,1-2H3,(H,20,22)
• InChIKey: RBLYUZDTLBSYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 2-methyl-5-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8691092
• LogD (pH = 7.4): 1.8691018
• Log P: 1.8691095
• 摩尔折射率: 94.1508 cm^3
• 极化性: 35.34666 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: 1.35
• LOG S: -2.73
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3