5,6-dimethyl-3-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 619689
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C18H24N4O2/c1-14-13-16(17(23)19-15(14)2)18(24)22-11-9-21(10-12-22)8-7-20-5-3-4-6-20/h3-6,13H,7-12H2,1-2H3,(H,19,23)
• InChIKey: HCEJEPDWYDAAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-({4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1913553
• LogD (pH = 7.4): 0.3718306
• Log P: 0.6423491
• 摩尔折射率: 95.6309 cm^3
• 极化性: 35.742752 Å^3
• 极化表面积: 57.58 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: 0.74
• LOG S: -2.23
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 4