1-[2-(diethylamino)acetyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 845380
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: N1(C(=O)CN(CC)CC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F)CC
• InChI: InChI=1S/C24H30FN3O2/c1-3-27(4-2)17-23(29)28-14-6-8-20(16-28)24(30)26-22-9-5-7-19(15-22)18-10-12-21(25)13-11-18/h5,7,9-13,15,20H,3-4,6,8,14,16-17H2,1-2H3,(H,26,30)
• InChIKey: DUIKBAUYYJMXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(diethylamino)acetyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(diethylamino)acetyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(N,N-diethylglycyl)-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.964247
• LogD (pH = 7.4): 2.7328308
• Log P: 3.4754255
• 摩尔折射率: 119.0433 cm^3
• 极化性: 46.222076 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.84
• LOG S: -4.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4