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

• ChemBase编号: 679588
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H25N3O4/c1-26-17-6-8-18(9-7-17)27-14-15-3-2-12-23(13-15)20(25)11-5-16-4-10-19(24)22-21-16/h4,6-10,15H,2-3,5,11-14H2,1H3,(H,22,24)
• InChIKey: CTJFKDNTXSNHIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1650678
• LogD (pH = 7.4): 1.1647686
• Log P: 1.1650721
• 摩尔折射率: 102.1129 cm^3
• 极化性: 38.931534 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 7