2-[2-(dimethylamino)ethyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 843406
• 分子式: C18H28FN3O
• 平均质量: 321.4328232
• 单一同位素质量: 321.22164075
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C18H28FN3O/c1-21(2)14-11-16-8-5-6-13-22(16)18(23)20-12-10-15-7-3-4-9-17(15)19/h3-4,7,9,16H,5-6,8,10-14H2,1-2H3,(H,20,23)
• InChIKey: VVBMYXZSMCOBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxamide
• 别名: 2-[2-(dimethylamino)ethyl]-N-[2-(2-fluorophenyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.946266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.85948044
• LogD (pH = 7.4): 0.59432375
• Log P: 2.4517682
• 摩尔折射率: 92.1134 cm^3
• 极化性: 35.219734 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6