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

• ChemBase编号: 712461
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H19ClN4O2/c1-12-3-2-4-19-15(12)11-21-5-7-22(8-6-21)17(24)14-9-13(18)10-20-16(14)23/h2-4,9-10H,5-8,11H2,1H3,(H,20,23)
• InChIKey: WNLANSRTUAHLKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12010904
• LogD (pH = 7.4): 0.6811675
• Log P: 0.7019245
• 摩尔折射率: 93.4762 cm^3
• 极化性: 35.316406 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -0.98
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3