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

• ChemBase编号: 316552
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCC1CCCC1
• InChI: InChI=1S/C21H30FN3O2/c22-18-9-7-17(8-10-18)15-25-13-12-24-21(27)19(25)14-20(26)23-11-3-6-16-4-1-2-5-16/h7-10,16,19H,1-6,11-15H2,(H,23,26)(H,24,27)
• InChIKey: MFEDWDCFUVGDIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.449426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.080694
• LogD (pH = 7.4): 2.5924637
• Log P: 2.6051204
• 摩尔折射率: 103.3228 cm^3
• 极化性: 40.09985 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.19
• LOG S: -2.82
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8