2-[(3R)-3-hydroxy-3-phenylpropyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 544540
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CC[C@H](c1ccccc1)O
• Canonical SMILES: O[C@@H](c1ccccc1)CCn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H23N3O2/c22-17(15-7-3-1-4-8-15)9-12-21-18(23)13-16(14-19-21)20-10-5-2-6-11-20/h1,3-4,7-8,13-14,17,22H,2,5-6,9-12H2/t17-/m1/s1
• InChIKey: VWELYJGLXNRKFI-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-3-hydroxy-3-phenylpropyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3R)-3-hydroxy-3-phenylpropyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[(3R)-3-hydroxy-3-phenylpropyl]-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.438985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6067889
• LogD (pH = 7.4): 1.6067904
• Log P: 1.6067904
• 摩尔折射率: 92.1343 cm^3
• 极化性: 34.413662 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.93
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5