N-[(4-fluorophenyl)methyl]-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 376450
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: N1(C(=O)Cc2cscc2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C21H25FN2O2S/c22-19-4-1-17(2-5-19)14-23-20(25)6-3-16-7-10-24(11-8-16)21(26)13-18-9-12-27-15-18/h1-2,4-5,9,12,15-16H,3,6-8,10-11,13-14H2,(H,23,25)
• InChIKey: JMDHWOXFJVROJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(3-thienylacetyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.892108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0220346
• LogD (pH = 7.4): 3.022035
• Log P: 3.022035
• 摩尔折射率: 105.1929 cm^3
• 极化性: 40.194008 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.29
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7