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

• ChemBase编号: 464384
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC(CO)(C)C)CC1
• Canonical SMILES: OCC(CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F)(C)C
• InChI: InChI=1S/C23H29FN2O3/c1-23(2,16-27)15-26-13-11-17(12-14-26)22(28)25-18-7-9-19(10-8-18)29-21-6-4-3-5-20(21)24/h3-10,17,27H,11-16H2,1-2H3,(H,25,28)
• InChIKey: LEAMERCLAFVWBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3386755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39492366
• LogD (pH = 7.4): 1.887101
• Log P: 3.682104
• 摩尔折射率: 113.0215 cm^3
• 极化性: 43.180115 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7