6-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 627312
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-19-10-9-18(22-23-19)21(27)24-11-3-6-17(13-24)20(26)16-8-7-14-4-1-2-5-15(14)12-16/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2,(H,23,25)
• InChIKey: NRJRQOSTGXOLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[3-(2-naphthoyl)-1-piperidinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1504376
• LogD (pH = 7.4): 2.150416
• Log P: 2.150438
• 摩尔折射率: 101.2731 cm^3
• 极化性: 39.82497 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.52
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3