5-(piperidin-1-yl)-2-[(2,4,5-trifluorophenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 754291
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1Cn1ncc(cc1=O)N1CCCCC1)F
• InChI: InChI=1S/C16H16F3N3O/c17-13-8-15(19)14(18)6-11(13)10-22-16(23)7-12(9-20-22)21-4-2-1-3-5-21/h6-9H,1-5,10H2
• InChIKey: BCKWAXCZMCNIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-1-yl)-2-[(2,4,5-trifluorophenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(piperidin-1-yl)-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one
• 别名: 5-(1-piperidinyl)-2-(2,4,5-trifluorobenzyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6052713
• LogD (pH = 7.4): 2.6052716
• Log P: 2.6052716
• 摩尔折射率: 81.9556 cm^3
• 极化性: 29.286943 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: 3.29
• LOG S: -4.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3