2-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 846398
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22FN3O2/c23-19-7-5-16(6-8-19)13-17-9-11-25(12-10-17)21(27)15-26-22(28)20-4-2-1-3-18(20)14-24-26/h1-8,14,17H,9-13,15H2
• InChIKey: CKMVFGTUXXYKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 2-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.614988
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1904175
• LogD (pH = 7.4): 3.1904175
• Log P: 3.1904175
• 摩尔折射率: 106.3774 cm^3
• 极化性: 39.38859 Å^3
• 极化表面积: 52.98 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: 1.45
• LOG S: -3.2
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4