N-(6-methylpyridin-3-yl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazine-2-carboxamide

• ChemBase编号: 771384
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(C(=O)Nc2cnc(cc2)C)CNCC1)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1CNCCN1C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C19H23N5O3/c1-14-5-6-15(12-21-14)22-19(27)16-13-20-8-11-24(16)18(26)7-10-23-9-3-2-4-17(23)25/h2-6,9,12,16,20H,7-8,10-11,13H2,1H3,(H,22,27)
• InChIKey: XMMFEPHLSHSFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazine-2-carboxamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)-1-[3-(2-oxopyridin-1-yl)propanoyl]piperazine-2-carboxamide
• 别名: N-(6-methyl-3-pyridinyl)-1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.283193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5876741
• LogD (pH = 7.4): -1.0702013
• Log P: -0.9020456
• 摩尔折射率: 102.6388 cm^3
• 极化性: 38.364365 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.07
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5