2-methyl-5-{4-[3-(piperidin-3-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 743880
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cc(C3CNCCC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H27N5O2/c1-24-20(27)13-19(15-23-24)25-8-10-26(11-9-25)21(28)17-5-2-4-16(12-17)18-6-3-7-22-14-18/h2,4-5,12-13,15,18,22H,3,6-11,14H2,1H3
• InChIKey: WLMAPWDMBKINNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[3-(piperidin-3-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[3-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-[4-(3-piperidin-3-ylbenzoyl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5025263
• LogD (pH = 7.4): -1.7591186
• Log P: 0.7135334
• 摩尔折射率: 110.8876 cm^3
• 极化性: 41.03959 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.32
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3