5-(3-methyl-3-phenylpiperidine-1-carbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase编号: 399426
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-19(14-6-3-2-4-7-14)8-5-9-21(13-19)17(24)15-12-16(23)20-18-22(15)10-11-25-18/h2-4,6-7,10-12H,5,8-9,13H2,1H3
• InChIKey: TVRZBFQQDUZDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-3-phenylpiperidine-1-carbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC传统名: 5-(3-methyl-3-phenylpiperidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• 别名: 5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5796895
• LogD (pH = 7.4): 2.5796902
• Log P: 2.5796902
• 摩尔折射率: 100.0409 cm^3
• 极化性: 37.835403 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -5.43
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 2