1-[4-(2-methylphenoxy)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 354801
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c12=NCCCn1c(CC(=O)N1CCC(Oc3c(C)cccc3)CC1)cs2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C20H25N3O2S/c1-15-5-2-3-6-18(15)25-17-7-11-22(12-8-17)19(24)13-16-14-26-20-21-9-4-10-23(16)20/h2-3,5-6,14,17H,4,7-13H2,1H3
• InChIKey: PQDUGMIBVXUWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-[4-(2-methylphenoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56158596
• LogD (pH = 7.4): 1.726868
• Log P: 1.8162274
• 摩尔折射率: 106.5719 cm^3
• 极化性: 40.44431 Å^3
• 极化表面积: 45.14 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.37
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4