6-(3,3-diphenylpiperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 847607
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-20-13-12-19(23-24-20)21(27)25-15-7-14-22(16-25,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,24,26)
• InChIKey: GVYATZQAMIJBJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0386515
• LogD (pH = 7.4): 3.0386298
• Log P: 3.038652
• 摩尔折射率: 114.474 cm^3
• 极化性: 40.02043 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.44
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3