4-chloro-2-phenyl-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 83938
• 分子式: C15H16ClN3O
• 平均质量: 289.76004
• 单一同位素质量: 289.09818983
• SMILES: n1(c2ccccc2)c(=O)c(c(N2CCCCC2)cn1)Cl
• Canonical SMILES: Clc1c(cnn(c1=O)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C15H16ClN3O/c16-14-13(18-9-5-2-6-10-18)11-17-19(15(14)20)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2
• InChIKey: SXMNJUHSKFFRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-phenyl-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-chloro-2-phenyl-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 4-chloro-2-phenyl-5-piperidinopyridazin-3(2H)-one

登记号

• MDL号: MFCD02089905
• PubChem SID: 162071054
• PubChem CID: 248699

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7712388
• LogD (pH = 7.4): 2.771434
• Log P: 2.7714367
• 摩尔折射率: 81.2627 cm^3
• 极化性: 30.105488 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true