2-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 831054
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cn1nc(C)c(cc1=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-16-14-21(27)25(23-17(16)2)15-22(28)24-12-10-19(11-13-24)20(26)9-8-18-6-4-3-5-7-18/h3-7,14,19-20,26H,8-13,15H2,1-2H3
• InChIKey: QJOKGGGSDFFAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.852847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7368522
• LogD (pH = 7.4): 1.7368522
• Log P: 1.7368522
• 摩尔折射率: 109.5725 cm^3
• 极化性: 41.78483 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.26
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6