2-(4-methoxyphenyl)-N-({1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 350617
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C22H30N4O4/c1-30-19-8-4-16(5-9-19)13-21(28)23-14-17-3-2-12-26(15-17)22(29)11-7-18-6-10-20(27)25-24-18/h4-5,8-9,17H,2-3,6-7,10-15H2,1H3,(H,23,28)(H,25,27)
• InChIKey: MCZNSXPJSBDFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.8845005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25172803
• LogD (pH = 7.4): 0.2518093
• Log P: 0.2518231
• 摩尔折射率: 112.6062 cm^3
• 极化性: 43.3963 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -4.13
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 7