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

• ChemBase编号: 817652
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4S/c1-25(23,24)12-13-5-4-8-19(10-13)16(21)11-20-17(22)15-7-3-2-6-14(15)9-18-20/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3
• InChIKey: JFUVQXMNYFUTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-(2-{3-[(methylsulfonyl)methyl]piperidin-1-yl}-2-oxoethyl)phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.612109
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4780306
• LogD (pH = 7.4): -0.47803056
• Log P: -0.47803056
• 摩尔折射率: 95.4066 cm^3
• 极化性: 36.288326 Å^3
• 极化表面积: 87.12 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.87
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 4