N-(2-fluorophenyl)-3-[(3-phenylpropanamido)methyl]piperidine-1-carboxamide

• ChemBase编号: 625460
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N1CC(CNC(=O)CCc2ccccc2)CCC1)Nc1c(F)cccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C22H26FN3O2/c23-19-10-4-5-11-20(19)25-22(28)26-14-6-9-18(16-26)15-24-21(27)13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,27)(H,25,28)
• InChIKey: SFSYLGCDQABUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-[(3-phenylpropanamido)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-3-[(3-phenylpropanamido)methyl]piperidine-1-carboxamide
• 别名: N-(2-fluorophenyl)-3-{[(3-phenylpropanoyl)amino]methyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.427476
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2785544
• LogD (pH = 7.4): 3.2785163
• Log P: 3.2785552
• 摩尔折射率: 108.4752 cm^3
• 极化性: 40.809563 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.45
• LOG S: -4.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6