6-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 690419
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H22FN3O3/c20-15-3-7-17(8-4-15)26-13-14-2-1-11-23(12-14)19(25)10-6-16-5-9-18(24)22-21-16/h3-5,7-9,14H,1-2,6,10-13H2,(H,22,24)
• InChIKey: LUZUAMDTSGAIGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.465441
• LogD (pH = 7.4): 1.4651418
• Log P: 1.4654453
• 摩尔折射率: 95.8661 cm^3
• 极化性: 36.105526 Å^3
• 极化表面积: 71.0 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: 1.71
• LOG S: -3.28
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6