6-ethyl-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 511104
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CCN(c3cc(OC)ccc3)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C19H23N3O3/c1-3-15-11-14(12-18(23)20-15)19(24)22-9-7-21(8-10-22)16-5-4-6-17(13-16)25-2/h4-6,11-13H,3,7-10H2,1-2H3,(H,20,23)
• InChIKey: CYIPMJZZUNWLJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.93792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3971525
• LogD (pH = 7.4): 1.3973732
• Log P: 1.397489
• 摩尔折射率: 99.015 cm^3
• 极化性: 36.567883 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.33
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4