N-(5-chloro-2-methoxyphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 520668
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: N1(C(=O)c2cnncc2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ccnnc1)Cl
• InChI: InChI=1S/C20H23ClN4O3/c1-28-18-6-5-16(21)11-17(18)24-19(26)7-4-14-3-2-10-25(13-14)20(27)15-8-9-22-23-12-15/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3,(H,24,26)
• InChIKey: OAQKVJUPMHAXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.738699
• LogD (pH = 7.4): 1.7387004
• Log P: 1.7387056
• 摩尔折射率: 109.6625 cm^3
• 极化性: 40.61044 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.7
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6