1-[(3-fluorophenyl)methyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 845124
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c23-20-10-4-8-18(14-20)15-25-16-19(11-12-21(25)26)22(27)24-13-5-9-17-6-2-1-3-7-17/h1-4,6-8,10,14,19H,5,9,11-13,15-16H2,(H,24,27)
• InChIKey: NJZOBRLIKTYNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-6-oxo-N-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.158683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2088988
• LogD (pH = 7.4): 3.2088988
• Log P: 3.2088988
• 摩尔折射率: 103.358 cm^3
• 极化性: 39.67544 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7