(3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 396652
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: [C@@H]1(C(=O)NCC(C)C)C[C@H](COc2cc(F)ccc2)CNC1
• Canonical SMILES: CC(CNC(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)F)C
• InChI: InChI=1S/C17H25FN2O2/c1-12(2)8-20-17(21)14-6-13(9-19-10-14)11-22-16-5-3-4-15(18)7-16/h3-5,7,12-14,19H,6,8-11H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: OCQYUCICWQOPJZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.017206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0097704
• LogD (pH = 7.4): 0.17474306
• Log P: 2.1438808
• 摩尔折射率: 84.1622 cm^3
• 极化性: 32.93057 Å^3
• 极化表面积: 50.36 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: 3.02
• LOG S: -3.26
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5