3-[(3-fluorophenyl)amino]-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 574812
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)NCCc2ccccc2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H24FN3O/c21-17-8-4-9-18(14-17)23-19-10-5-13-24(15-19)20(25)22-12-11-16-6-2-1-3-7-16/h1-4,6-9,14,19,23H,5,10-13,15H2,(H,22,25)
• InChIKey: RRXKSAPGAGAPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)amino]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)amino]-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-[(3-fluorophenyl)amino]-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.885169
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.195646
• LogD (pH = 7.4): 3.2029996
• Log P: 3.2030942
• 摩尔折射率: 98.9107 cm^3
• 极化性: 37.061478 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 4.36
• LOG S: -5.8
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5