6-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 493363
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/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/h2-7,9-14H,8,15-17H2,1H3
• InChIKey: VMWZKUQXNPLEOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.38773
• LogD (pH = 7.4): 3.38773
• Log P: 3.38773
• 摩尔折射率: 120.4407 cm^3
• 极化性: 41.623077 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: 2.19
• LOG S: -4.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3