N-(but-2-yn-1-yl)-1-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 846065
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2occc2)CC#CC)C1)Cc1c(F)cccc1
• Canonical SMILES: CC#CCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1F)Cc1ccco1
• InChI: InChI=1S/C22H23FN2O3/c1-2-3-12-24(16-19-8-6-13-28-19)22(27)18-10-11-21(26)25(15-18)14-17-7-4-5-9-20(17)23/h4-9,13,18H,10-12,14-16H2,1H3
• InChIKey: DWZNWUUGDDXJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-1-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(but-2-yn-1-yl)-1-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-2-butyn-1-yl-1-(2-fluorobenzyl)-N-(2-furylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8241048
• LogD (pH = 7.4): 2.8241048
• Log P: 2.8241048
• 摩尔折射率: 104.3706 cm^3
• 极化性: 39.159897 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.27
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7