2-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 426397
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: N1(C(=O)N(C)C)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)N(C)C
• InChI: InChI=1S/C14H19FN2O/c1-16(2)14(18)17-10-4-3-5-13(17)11-6-8-12(15)9-7-11/h6-9,13H,3-5,10H2,1-2H3
• InChIKey: OVKRWAHGXCHSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 2-(4-fluorophenyl)-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.3081787
• LogD (pH = 7.4): 2.3081787
• Log P: 2.3081787
• 摩尔折射率: 69.3706 cm^3
• 极化性: 26.336666 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1