N-[2-(dimethylamino)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 411537
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C)C
• InChI: InChI=1S/C18H27FN4O2/c1-21(2)9-10-22(3)17(24)12-16-18(25)20-7-8-23(16)13-14-5-4-6-15(19)11-14/h4-6,11,16H,7-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: MLYGIEXBMIAWHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.033814
• LogD (pH = 7.4): -0.74682075
• Log P: 0.3665427
• 摩尔折射率: 95.8156 cm^3
• 极化性: 36.84072 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.6
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7