2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]acetamide

• ChemBase编号: 752033
• 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)NC(Cc1ccc(F)cc1)(C)C)C1CCCC1
• Canonical SMILES: O=C(NC(Cc1ccc(cc1)F)(C)C)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C21H30FN3O2/c1-21(2,14-15-7-9-16(22)10-8-15)24-19(26)13-18-20(27)23-11-12-25(18)17-5-3-4-6-17/h7-10,17-18H,3-6,11-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: DWQJQNSEOFAVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[2-(4-fluorophenyl)-1,1-dimethylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.1786995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6364975
• LogD (pH = 7.4): 2.1969023
• Log P: 2.464737
• 摩尔折射率: 103.125 cm^3
• 极化性: 40.101738 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6