N-[3-(4-fluorophenyl)phenyl]-1-(3-hydroxy-2,2-dimethylpropyl)piperidine-3-carboxamide

• ChemBase编号: 735034
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C(=O)(C1CN(CC(CO)(C)C)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: OCC(CN1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C23H29FN2O2/c1-23(2,16-27)15-26-12-4-6-19(14-26)22(28)25-21-7-3-5-18(13-21)17-8-10-20(24)11-9-17/h3,5,7-11,13,19,27H,4,6,12,14-16H2,1-2H3,(H,25,28)
• InChIKey: RYUATCZVQUYDNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(3-hydroxy-2,2-dimethylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(3-hydroxy-2,2-dimethylpropyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(3-hydroxy-2,2-dimethylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8121605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6453011
• LogD (pH = 7.4): 2.0452433
• Log P: 3.9849496
• 摩尔折射率: 111.7629 cm^3
• 极化性: 43.796616 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 4.6
• LOG S: -4.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6