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

• ChemBase编号: 779796
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1=C(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-25-21(27)14-13-20(24-25)22(28)26-16-8-15-23(17-26,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12H,8,13-17H2,1H3
• InChIKey: GPRXEPHVXPPYOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2623277
• LogD (pH = 7.4): 3.262328
• Log P: 3.262328
• 摩尔折射率: 119.3707 cm^3
• 极化性: 41.863068 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 1.25
• LOG S: -4.72
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3