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

• ChemBase编号: 521433
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c28-22-14-12-21(25-26-22)13-15-23(29)27-17-7-16-24(18-27,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11H,7,12-18H2,(H,26,28)
• InChIKey: DOHXSAACHUQYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[3-(3,3-diphenylpiperidin-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): 2.9038515
• LogD (pH = 7.4): 2.903907
• Log P: 2.9039204
• 摩尔折射率: 123.5724 cm^3
• 极化性: 43.706043 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.14
• LOG S: -5.48
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5