1-[(2-fluorophenyl)methyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide

• ChemBase编号: 828017
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: C1(NC(=O)C2CN(C(=O)CC2)Cc2c(F)cccc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H23FN2O2/c23-19-9-5-4-6-16(19)14-25-15-17(10-11-20(25)26)21(27)24-22(12-13-22)18-7-2-1-3-8-18/h1-9,17H,10-15H2,(H,24,27)
• InChIKey: DSEHWFUMBIOXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-(1-phenylcyclopropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.231176
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8650022
• LogD (pH = 7.4): 2.8650017
• Log P: 2.8650024
• 摩尔折射率: 101.1028 cm^3
• 极化性: 38.947506 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5