2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide

• ChemBase编号: 791088
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(OC(C)C)cc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C24H30FN3O3/c1-17(2)31-21-8-6-18(7-9-21)10-11-26-23(29)15-22-24(30)27-12-13-28(22)16-19-4-3-5-20(25)14-19/h3-9,14,17,22H,10-13,15-16H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: SORKLDCAPIZBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2415836
• LogD (pH = 7.4): 2.7409344
• Log P: 2.7530682
• 摩尔折射率: 117.898 cm^3
• 极化性: 45.56951 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -3.39
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8