2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-imidazol-1-yl)ethyl]acetamide

• ChemBase编号: 542357
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1cncc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCn1cncc1
• InChI: InChI=1S/C18H22FN5O2/c19-15-3-1-14(2-4-15)12-24-10-7-22-18(26)16(24)11-17(25)21-6-9-23-8-5-20-13-23/h1-5,8,13,16H,6-7,9-12H2,(H,21,25)(H,22,26)
• InChIKey: RNFSPAYPRBRJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(imidazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.322893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0250045
• LogD (pH = 7.4): -0.048899923
• Log P: 0.031149035
• 摩尔折射率: 94.8403 cm^3
• 极化性: 36.231945 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.39
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7