2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[1-(hydroxymethyl)cyclopentyl]acetamide

• ChemBase编号: 588938
• 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)Cc1ccc(F)cc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c20-15-5-3-14(4-6-15)12-23-10-9-21-18(26)16(23)11-17(25)22-19(13-24)7-1-2-8-19/h3-6,16,24H,1-2,7-13H2,(H,21,26)(H,22,25)
• InChIKey: YEHAZJSMZJCQGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231625
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.26927054
• LogD (pH = 7.4): 0.70297885
• Log P: 0.7125907
• 摩尔折射率: 95.4949 cm^3
• 极化性: 37.078533 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