1-[(2-fluorophenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 637034
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n(ccn2)C)C(C)C)C1)Cc1c(F)cccc1
• Canonical SMILES: CC(N(C(=O)C1CCC(=O)N(C1)Cc1ccccc1F)Cc1nccn1C)C
• InChI: InChI=1S/C21H27FN4O2/c1-15(2)26(14-19-23-10-11-24(19)3)21(28)17-8-9-20(27)25(13-17)12-16-6-4-5-7-18(16)22/h4-7,10-11,15,17H,8-9,12-14H2,1-3H3
• InChIKey: ZJKFVOOJUOTIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.10252
• LogD (pH = 7.4): 1.63344
• Log P: 1.6511005
• 摩尔折射率: 105.2446 cm^3
• 极化性: 40.122673 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6