6-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 321380
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-19(15-6-3-2-4-7-15)12-5-13-22(14-19)18(24)11-9-16-8-10-17(23)21-20-16/h2-4,6-7H,5,8-14H2,1H3,(H,21,23)
• InChIKey: XTRNBDOWFBZZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7700257
• LogD (pH = 7.4): 1.7701027
• Log P: 1.7701164
• 摩尔折射率: 92.983 cm^3
• 极化性: 35.953674 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.43
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4