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

• ChemBase编号: 408374
• 分子式: C23H35FN4O3
• 平均质量: 434.5474032
• 单一同位素质量: 434.26931922
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C
• InChI: InChI=1S/C23H35FN4O3/c1-26(16-18-7-10-27(11-8-18)13-14-31-2)22(29)15-21-23(30)25-9-12-28(21)17-19-5-3-4-6-20(19)24/h3-6,18,21H,7-17H2,1-2H3,(H,25,30)
• InChIKey: CBILPJHQKGYDFB-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-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylacetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.661424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.753566
• LogD (pH = 7.4): -0.6620854
• Log P: 0.78832954
• 摩尔折射率: 119.1091 cm^3
• 极化性: 46.01515 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: 0.23
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8