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

• ChemBase编号: 758991
• 分子式: C21H31FN4O3
• 平均质量: 406.4942432
• 单一同位素质量: 406.23801909
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN4O3/c22-18-3-1-17(2-4-18)15-26-10-7-23-21(29)19(26)13-20(28)24-14-16-5-8-25(9-6-16)11-12-27/h1-4,16,19,27H,5-15H2,(H,23,29)(H,24,28)
• InChIKey: CEBXOPPFMSWSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.59407
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7569726
• LogD (pH = 7.4): -1.6127928
• Log P: -0.07847302
• 摩尔折射率: 109.4612 cm^3
• 极化性: 42.2743 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.14
• LOG S: -0.52
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8