N-[2-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 687742
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(C(CCC(=O)NCCc2ccc(F)cc2)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O/c1-20-13-3-2-4-16(20)9-10-17(21)19-12-11-14-5-7-15(18)8-6-14/h5-8,16H,2-4,9-13H2,1H3,(H,19,21)
• InChIKey: YDKDZVNTIFLHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.362515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.71117246
• LogD (pH = 7.4): 0.5659888
• Log P: 2.6765296
• 摩尔折射率: 83.6422 cm^3
• 极化性: 32.2395 Å^3
• 极化表面积: 32.34 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: 2.53
• LOG S: -3.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6