4-phenyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidine-4-carbonitrile

• ChemBase编号: 852268
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c24-17-23(19-7-3-1-4-8-19)11-13-28(14-12-23)21(29)18-15-25-22(26-16-18)27-20-9-5-2-6-10-20/h1-10,15-16H,11-14H2,(H,25,26,27)
• InChIKey: YJHSUXWZVCYNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidine-4-carbonitrile
• 别名: 1-[(2-anilinopyrimidin-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.812384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2873123
• LogD (pH = 7.4): 3.2873158
• Log P: 3.2873175
• 摩尔折射率: 111.9835 cm^3
• 极化性: 41.85885 Å^3
• 极化表面积: 81.91 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.77
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4