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

• ChemBase编号: 696785
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-16-6-2-5-9-20(16)28-18-10-12-24(13-11-18)21(26)15-25-22(27)19-8-4-3-7-17(19)14-23-25/h2-9,14,18H,10-13,15H2,1H3
• InChIKey: PUQKWWAKIKPYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.613363
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4975903
• LogD (pH = 7.4): 2.4975903
• Log P: 2.4975903
• 摩尔折射率: 107.7998 cm^3
• 极化性: 40.398903 Å^3
• 极化表面积: 62.21 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: 2.91
• LOG S: -4.44
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4