N-[(4-fluorophenyl)methyl]-3-(2-phenylacetyl)piperidine-1-carboxamide

• ChemBase编号: 321837
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)NCc2ccc(F)cc2)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)NCc1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C21H23FN2O2/c22-19-10-8-17(9-11-19)14-23-21(26)24-12-4-7-18(15-24)20(25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,23,26)
• InChIKey: YGBLPYNPDCBSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(2-phenylacetyl)piperidine-1-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(2-phenylacetyl)piperidine-1-carboxamide
• 别名: N-(4-fluorobenzyl)-3-(phenylacetyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.439745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5673528
• LogD (pH = 7.4): 3.5673528
• Log P: 3.5673528
• 摩尔折射率: 99.1626 cm^3
• 极化性: 37.835194 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: 3.12
• LOG S: -4.45
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5