6-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 690807
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C16H19N3O3S/c1-18-14(20)5-4-12(17-18)16(22)19-8-6-11(7-9-19)15(21)13-3-2-10-23-13/h2-5,10-11,15,21H,6-9H2,1H3
• InChIKey: DFDJDGGOTSUEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-({4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}carbonyl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.002564
• LogD (pH = 7.4): 1.0025638
• Log P: 1.0025641
• 摩尔折射率: 88.4596 cm^3
• 极化性: 33.2107 Å^3
• 极化表面积: 73.21 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: -0.66
• LOG S: -2.38
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3