N-(4-methoxy-2-methylphenyl)-3-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 819789
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C23H32N4O4/c1-16-14-19(31-2)8-9-20(16)24-21(28)10-5-17-4-3-13-27(15-17)23(30)12-7-18-6-11-22(29)26-25-18/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: VSGIWHPKSFGFFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6171528
• LogD (pH = 7.4): 1.6172453
• Log P: 1.6172593
• 摩尔折射率: 119.139 cm^3
• 极化性: 45.147564 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: 1.23
• LOG S: -5.17
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 7