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

• ChemBase编号: 844750
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: N1(C(=O)Cc2cscc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C21H25FN2O2S/c1-15-11-18(22)5-6-19(15)23-20(25)7-4-16-3-2-9-24(13-16)21(26)12-17-8-10-27-14-17/h5-6,8,10-11,14,16H,2-4,7,9,12-13H2,1H3,(H,23,25)
• InChIKey: FTRYSRYVOSRYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-thienylacetyl)-3-piperidinyl]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): 3.9065053
• LogD (pH = 7.4): 3.9065053
• Log P: 3.9065053
• 摩尔折射率: 107.1029 cm^3
• 极化性: 40.111206 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.9
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6