2-{2-[3-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 682813
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CC(Oc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCCN(C1)C(=O)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H19FN4O3/c20-14-5-7-15(8-6-14)27-16-3-1-9-22(11-16)18(25)12-24-19(26)17-4-2-10-23(17)13-21-24/h2,4-8,10,13,16H,1,3,9,11-12H2
• InChIKey: JZAYPPCINCXSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{2-[3-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{2-[3-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.586279
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3001564
• LogD (pH = 7.4): 1.3002987
• Log P: 1.3003005
• 摩尔折射率: 95.8819 cm^3
• 极化性: 36.101246 Å^3
• 极化表面积: 67.14 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: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.25
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4