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

• ChemBase编号: 525330
• 分子式: C25H37FN4O2
• 平均质量: 444.5852832
• 单一同位素质量: 444.29005466
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCCCC2)CCCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C25H37FN4O2/c26-21-9-7-8-20(16-21)18-29-15-12-27-24(32)22(29)17-23(31)28-19-25(10-3-1-4-11-25)30-13-5-2-6-14-30/h7-9,16,22H,1-6,10-15,17-19H2,(H,27,32)(H,28,31)
• InChIKey: OMLQNGLWWCWNDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2071068
• LogD (pH = 7.4): 0.48322514
• Log P: 2.716272
• 摩尔折射率: 123.9647 cm^3
• 极化性: 48.257637 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: 4.79
• LOG S: -2.09
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7