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

• ChemBase编号: 483534
• 分子式: C22H29ClN4O3
• 平均质量: 432.94366
• 单一同位素质量: 432.19281849
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C22H29ClN4O3/c23-19-6-2-1-5-17(19)14-24-20(28)10-7-16-4-3-13-27(15-16)22(30)12-9-18-8-11-21(29)26-25-18/h1-2,5-6,16H,3-4,7-15H2,(H,24,28)(H,26,29)
• InChIKey: PHSOKMVWPBZMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-{1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(2-chlorobenzyl)-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: 11.8842535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5723519
• LogD (pH = 7.4): 1.5724444
• Log P: 1.5724585
• 摩尔折射率: 115.4936 cm^3
• 极化性: 44.5973 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.05
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 8