N-cyclobutyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 830944
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NC1CCC1
• InChI: InChI=1S/C17H22FN3O2/c18-13-4-1-3-12(9-13)11-21-8-7-19-17(23)15(21)10-16(22)20-14-5-2-6-14/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,19,23)(H,20,22)
• InChIKey: RLGHNSMANFHSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclobutyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclobutyl-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.5021105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56582576
• LogD (pH = 7.4): 1.0238549
• Log P: 1.0343553
• 摩尔折射率: 84.712 cm^3
• 极化性: 32.758114 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5