2-{2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 406709
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C25H27N3O5/c1-16-19-8-4-5-9-20(19)25(31)28(26-16)15-23(29)27-12-6-7-18(14-27)24(30)17-10-11-21(32-2)22(13-17)33-3/h4-5,8-11,13,18H,6-7,12,14-15H2,1-3H3
• InChIKey: RQOJEDBNLZXBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[3-(3,4-dimethoxybenzoyl)-1-piperidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.548104
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8450176
• LogD (pH = 7.4): 1.8450177
• Log P: 1.8450177
• 摩尔折射率: 123.5646 cm^3
• 极化性: 46.75288 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -4.11
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4