5-chloro-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 406663
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C18H20ClN3O2/c1-13-3-2-4-14(9-13)12-21-5-7-22(8-6-21)18(24)16-10-15(19)11-20-17(16)23/h2-4,9-11H,5-8,12H2,1H3,(H,20,23)
• InChIKey: OKBKWYGCPSJIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-chloro-3-{[4-(3-methylbenzyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.240957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16396254
• LogD (pH = 7.4): 1.6311914
• Log P: 1.838125
• 摩尔折射率: 96.1553 cm^3
• 极化性: 36.191723 Å^3
• 极化表面积: 52.65 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: 2.12
• LOG S: -3.53
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3