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

• ChemBase编号: 755701
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)NCc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c22-19-9-2-1-7-17(19)13-24-21(27)26-11-4-8-18(15-26)20-23-10-12-25(20)14-16-5-3-6-16/h1-2,7,9-10,12,16,18H,3-6,8,11,13-15H2,(H,24,27)
• InChIKey: YKKIQKQLSHNMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-fluorobenzyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416018
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3867655
• LogD (pH = 7.4): 3.0246131
• Log P: 3.0533957
• 摩尔折射率: 103.1391 cm^3
• 极化性: 39.30176 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5