2-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 476140
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C22H27N5O3/c28-20-13-19(25-11-8-23-9-12-25)14-24-27(20)16-21(29)26-10-4-7-18(15-26)22(30)17-5-2-1-3-6-17/h1-3,5-6,13-14,18,23H,4,7-12,15-16H2
• InChIKey: UOVKBPKMIBFIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-5-(1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.542946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8571208
• LogD (pH = 7.4): -1.3665231
• Log P: 0.16804804
• 摩尔折射率: 115.0524 cm^3
• 极化性: 43.243046 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.51
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5