2-methyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 792127
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H22N4O2S/c1-17-14(20)3-2-13(16-17)15(21)19-6-4-12(5-7-19)18-8-10-22-11-9-18/h2-3,12H,4-11H2,1H3
• InChIKey: QOIKIJCMOFRCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0695107
• LogD (pH = 7.4): -1.3483014
• Log P: -0.08525299
• 摩尔折射率: 89.5558 cm^3
• 极化性: 33.686764 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2