5-(piperidin-1-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 469930
• 分子式: C12H16F3N3O2
• 平均质量: 291.2695496
• 单一同位素质量: 291.11946143
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C12H16F3N3O2/c13-12(14,15)10(19)8-18-11(20)6-9(7-16-18)17-4-2-1-3-5-17/h6-7,10,19H,1-5,8H2
• InChIKey: RVWDIJCIYJEJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-1-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(piperidin-1-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one
• 别名: 5-(1-piperidinyl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.964835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7774523
• LogD (pH = 7.4): 0.7773357
• Log P: 0.77745384
• 摩尔折射率: 68.1064 cm^3
• 极化性: 24.332098 Å^3
• 极化表面积: 56.14 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: 1
• Log P: 0.93
• LOG S: -2.12
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3