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

• ChemBase编号: 476724
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCOCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCN1CCOCC1
• InChI: InChI=1S/C19H27FN4O3/c20-16-3-1-15(2-4-16)14-24-8-6-22-19(26)17(24)13-18(25)21-5-7-23-9-11-27-12-10-23/h1-4,17H,5-14H2,(H,21,25)(H,22,26)
• InChIKey: YXNXPZOWTAXDLM-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-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.467744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3951495
• LogD (pH = 7.4): -0.11607098
• Log P: -0.07563381
• 摩尔折射率: 99.9934 cm^3
• 极化性: 38.678013 Å^3
• 极化表面积: 73.91 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: 1.64
• LOG S: 0.22
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7