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

• ChemBase编号: 353815
• 分子式: C21H31FN4O2
• 平均质量: 390.4948432
• 单一同位素质量: 390.24310447
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(CC1)CCC)Cc1ccc(F)cc1
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN4O2/c1-2-10-25-11-7-18(8-12-25)24-20(27)14-19-21(28)23-9-13-26(19)15-16-3-5-17(22)6-4-16/h3-6,18-19H,2,7-15H2,1H3,(H,23,28)(H,24,27)
• InChIKey: GZLLBVVTPIOHKX-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-propylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-propylpiperidin-4-yl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.512577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7162166
• LogD (pH = 7.4): -0.72471446
• Log P: 1.0303586
• 摩尔折射率: 107.6235 cm^3
• 极化性: 41.62882 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.16
• LOG S: -1.25
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5