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

• ChemBase编号: 699708
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H25N3O3/c1-15-4-8-18(9-5-15)26-14-16-3-2-12-23(13-16)20(25)11-7-17-6-10-19(24)22-21-17/h4-6,8-10,16H,2-3,7,11-14H2,1H3,(H,22,24)
• InChIKey: GTWPNHRTSHPLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-(3-{3-[(4-methylphenoxy)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): 1.8361605
• LogD (pH = 7.4): 1.8358612
• Log P: 1.8361647
• 摩尔折射率: 100.6909 cm^3
• 极化性: 38.161915 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: 2.04
• LOG S: -3.53
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6