4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamido]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 489159
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(=O)n(CC(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H21N5O3/c24-16(13-23-10-4-9-19-17(23)25)20-15-7-11-22(12-8-15)18(26)21-14-5-2-1-3-6-14/h1-6,9-10,15H,7-8,11-13H2,(H,20,24)(H,21,26)
• InChIKey: YFMBVDHKJWENOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-oxopyrimidin-1-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(2-oxopyrimidin-1(2H)-yl)acetyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.36661458
• Log P: -0.3666142
• 摩尔折射率: 97.6331 cm^3
• 极化性: 36.24903 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.414867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36661434

Provided by Chembridge

• Log P: -0.68
• LOG S: -2.52
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2