3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 419618
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H29FN2O2/c1-17-13-22(25)9-10-23(17)26-24(29)11-8-19-6-4-12-27(15-19)16-20-5-3-7-21(14-20)18(2)28/h3,5,7,9-10,13-14,19H,4,6,8,11-12,15-16H2,1-2H3,(H,26,29)
• InChIKey: WLMQEZPKFYCXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-[1-(3-acetylbenzyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.612779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9732515
• LogD (pH = 7.4): 3.7238772
• Log P: 4.34695
• 摩尔折射率: 116.0194 cm^3
• 极化性: 43.63572 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7