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

• ChemBase编号: 483070
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)C1=CCCC1)Cl
• InChI: InChI=1S/C21H27ClN2O3/c1-27-19-10-9-17(22)13-18(19)23-20(25)11-8-15-5-4-12-24(14-15)21(26)16-6-2-3-7-16/h6,9-10,13,15H,2-5,7-8,11-12,14H2,1H3,(H,23,25)
• InChIKey: BFZCINBJOBXUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6012926
• LogD (pH = 7.4): 3.6012897
• Log P: 3.601295
• 摩尔折射率: 108.7627 cm^3
• 极化性: 41.210888 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.93
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5