2-(4-ethylpiperazin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide

• ChemBase编号: 473429
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H33FN4O/c1-3-24-11-13-25(14-12-24)17-21(27)23(2)19-8-6-10-26(16-19)15-18-7-4-5-9-20(18)22/h4-5,7,9,19H,3,6,8,10-17H2,1-2H3
• InChIKey: NCNIDFNMINBXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4348142
• LogD (pH = 7.4): 0.9225465
• Log P: 1.863874
• 摩尔折射率: 108.5463 cm^3
• 极化性: 41.928604 Å^3
• 极化表面积: 30.03 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: 0
• Log P: 2.7
• LOG S: 0.31
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5