2-(2-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 579301
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-19(14-25-20(27)18-7-2-1-5-16(18)13-22-25)24-10-4-3-6-17(24)8-11-23-12-9-21-15-23/h1-2,5,7,9,12-13,15,17H,3-4,6,8,10-11,14H2
• InChIKey: NXKIHDAECRJZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.582004
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67615044
• LogD (pH = 7.4): 1.1403228
• Log P: 1.2089777
• 摩尔折射率: 103.3925 cm^3
• 极化性: 38.46506 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5