6-methyl-2-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 607445
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C19H23N3O2S/c1-14-5-3-4-6-17(14)25-16-9-11-21(12-10-16)19(24)13-22-18(23)8-7-15(2)20-22/h3-8,16H,9-13H2,1-2H3
• InChIKey: AFYBZNARXROFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-2-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 6-methyl-2-(2-{4-[(2-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.614837
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7891363
• LogD (pH = 7.4): 1.7891363
• Log P: 1.7891364
• 摩尔折射率: 102.4538 cm^3
• 极化性: 38.6827 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4