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

• ChemBase编号: 823691
• 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)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NC1CCC1
• InChI: InChI=1S/C17H21FN2O2/c18-14-4-1-3-12(9-14)10-20-11-13(7-8-16(20)21)17(22)19-15-5-2-6-15/h1,3-4,9,13,15H,2,5-8,10-11H2,(H,19,22)
• InChIKey: NAURGMCWDLFYRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863478
• 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: 31.228577 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: -3.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4