3-(1-cyclopentanecarbonylpiperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 839318
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)C2CCCC2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H29FN2O2/c1-15-13-18(22)9-10-19(15)23-20(25)11-8-16-5-4-12-24(14-16)21(26)17-6-2-3-7-17/h9-10,13,16-17H,2-8,11-12,14H2,1H3,(H,23,25)
• InChIKey: YCWOHMTZUUMXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentanecarbonylpiperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-(1-cyclopentanecarbonylpiperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-[1-(cyclopentylcarbonyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9606557
• LogD (pH = 7.4): 3.9606571
• Log P: 3.9606571
• 摩尔折射率: 101.8764 cm^3
• 极化性: 38.487312 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5