1-[2-(3-fluorophenyl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 740365
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: c12=NCCCn1c(CC(=O)N1C(c3cc(F)ccc3)CCCC1)cs2
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H22FN3OS/c20-15-6-3-5-14(11-15)17-7-1-2-9-23(17)18(24)12-16-13-25-19-21-8-4-10-22(16)19/h3,5-6,11,13,17H,1-2,4,7-10,12H2
• InChIKey: UCYOUXKQCVHHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-[2-(3-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1732669
• LogD (pH = 7.4): 2.3385448
• Log P: 2.4279032
• 摩尔折射率: 100.1877 cm^3
• 极化性: 37.66278 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.27
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3