3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]propanamide

• ChemBase编号: 723221
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C(=O)(C1CN(CCC(=O)N)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: NC(=O)CCN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C21H23FN2O2/c22-19-13-16(8-9-18(19)15-5-2-1-3-6-15)21(26)17-7-4-11-24(14-17)12-10-20(23)25/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H2,23,25)
• InChIKey: JQDPGJXVHUGCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]propanamide
• IUPAC传统名: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]propanamide
• 别名: 3-{3-[(2-fluorobiphenyl-4-yl)carbonyl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.560274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18197821
• LogD (pH = 7.4): 1.9551332
• Log P: 2.8714073
• 摩尔折射率: 99.9919 cm^3
• 极化性: 39.559933 Å^3
• 极化表面积: 63.4 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.37
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6