1-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 760777
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cc(=O)nc2n1ccs2)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c20-13-19(14-4-2-1-3-5-14)6-8-22(9-7-19)17(25)15-12-16(24)21-18-23(15)10-11-26-18/h1-5,10-12H,6-9H2
• InChIKey: DGBCEWJHLFJZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6734238
• LogD (pH = 7.4): 1.6734242
• Log P: 1.6734242
• 摩尔折射率: 100.8914 cm^3
• 极化性: 37.68971 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.91
• 极化表面积: 78.47 Å^2
• 可自由旋转的化学键: 2