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

• ChemBase编号: 578621
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C24H27N3O2/c1-18-7-2-3-9-20(18)13-12-19-8-6-14-26(16-19)23(28)17-27-24(29)22-11-5-4-10-21(22)15-25-27/h2-5,7,9-11,15,19H,6,8,12-14,16-17H2,1H3
• InChIKey: UHNVINRGMCNEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 2-(2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.61251
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0836596
• LogD (pH = 7.4): 4.0836596
• Log P: 4.0836596
• 摩尔折射率: 115.7262 cm^3
• 极化性: 43.32292 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.62
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5