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

• ChemBase编号: 335007
• 分子式: C22H33FN4O3
• 平均质量: 420.5208232
• 单一同位素质量: 420.25366916
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)CCOC)Cc1c(F)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C22H33FN4O3/c1-30-13-12-26-9-6-17(7-10-26)15-25-21(28)14-20-22(29)24-8-11-27(20)16-18-4-2-3-5-19(18)23/h2-5,17,20H,6-16H2,1H3,(H,24,29)(H,25,28)
• InChIKey: LPQRHDCUHUBDSK-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}acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.599825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0161529
• LogD (pH = 7.4): -1.0029355
• Log P: 0.5646535
• 摩尔折射率: 114.2124 cm^3
• 极化性: 44.179478 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.76
• LOG S: -0.98
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8