N-[2-(3-methoxyphenyl)ethyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 523749
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-27-18-7-5-6-16(12-18)8-9-21-19(25)15-24-20(26)13-17(14-22-24)23-10-3-2-4-11-23/h5-7,12-14H,2-4,8-11,15H2,1H3,(H,21,25)
• InChIKey: ACPGSYLWTLPPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.15959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2028722
• LogD (pH = 7.4): 1.2028724
• Log P: 1.2028724
• 摩尔折射率: 105.3281 cm^3
• 极化性: 39.38007 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.65
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7