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

• ChemBase编号: 827951
• 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)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H29FN2O2/c1-18(28)21-9-4-6-20(14-21)17-27-13-5-7-19(16-27)11-12-24(29)26-15-22-8-2-3-10-23(22)25/h2-4,6,8-10,14,19H,5,7,11-13,15-17H2,1H3,(H,26,29)
• InChIKey: IZQIZGIPGSSZNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1667346
• LogD (pH = 7.4): 2.9173605
• Log P: 3.5404332
• 摩尔折射率: 114.0324 cm^3
• 极化性: 43.7207 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.46
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8