N-cyclopropyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 600792
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NC1CC1
• InChI: InChI=1S/C17H22FN3O3/c1-24-13-5-2-11(14(18)8-13)10-21-7-6-19-17(23)15(21)9-16(22)20-12-3-4-12/h2,5,8,12,15H,3-4,6-7,9-10H2,1H3,(H,19,23)(H,20,22)
• InChIKey: IQAXSQOOVZUKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopropyl-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.158476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22314377
• LogD (pH = 7.4): 0.42874303
• Log P: 0.4321154
• 摩尔折射率: 86.5742 cm^3
• 极化性: 33.470303 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6