1-[(2-fluorophenyl)methyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 407448
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1c(ncc1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCn1ccnc1C
• InChI: InChI=1S/C20H25FN4O2/c1-15-22-10-12-24(15)11-4-9-23-20(27)17-7-8-19(26)25(14-17)13-16-5-2-3-6-18(16)21/h2-3,5-6,10,12,17H,4,7-9,11,13-14H2,1H3,(H,23,27)
• InChIKey: CEKZYCWQNXYWSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17173232
• LogD (pH = 7.4): 0.59617347
• Log P: 0.8411473
• 摩尔折射率: 100.636 cm^3
• 极化性: 38.29305 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.98
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7