N-cyclobutyl-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 464547
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1(C(=O)CCC(C(=O)NC2CCC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NC1CCC1
• InChI: InChI=1S/C17H21FN2O2/c18-15-7-2-1-4-12(15)10-20-11-13(8-9-16(20)21)17(22)19-14-5-3-6-14/h1-2,4,7,13-14H,3,5-6,8-11H2,(H,19,22)
• InChIKey: POVSAESKCRIPKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863791
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6613289
• LogD (pH = 7.4): 1.6613292
• Log P: 1.6613292
• 摩尔折射率: 81.2016 cm^3
• 极化性: 31.228447 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.01
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4