(3R,5S)-N-(4-fluorophenyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 361745
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CNC1)N1CCCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O2/c19-15-4-6-16(7-5-15)21-17(23)13-10-14(12-20-11-13)18(24)22-8-2-1-3-9-22/h4-7,13-14,20H,1-3,8-12H2,(H,21,23)/t13-,14+/m1/s1
• InChIKey: UIIQMQCIDAZSPU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(4-fluorophenyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(4-fluorophenyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-5-(1-piperidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.222377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5522702
• LogD (pH = 7.4): -0.07586432
• Log P: 1.4825711
• 摩尔折射率: 91.2585 cm^3
• 极化性: 34.583347 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3