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

• ChemBase编号: 511331
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CO)CCCC1)Cc1c(F)cccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C19H26FN3O3/c20-15-6-2-1-5-14(15)12-23-10-9-21-18(26)16(23)11-17(25)22-19(13-24)7-3-4-8-19/h1-2,5-6,16,24H,3-4,7-13H2,(H,21,26)(H,22,25)
• InChIKey: SCVYWVFPKCZIJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231935
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3749745
• LogD (pH = 7.4): 0.70620227
• Log P: 0.7125907
• 摩尔折射率: 95.4949 cm^3
• 极化性: 37.07839 Å^3
• 极化表面积: 81.67 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: 3
• Log P: -0.13
• LOG S: -3.05
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6