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

• ChemBase编号: 689909
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c[nH]c2c1cccc2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25FN4O2/c24-18-7-5-16(6-8-18)15-28-12-11-26-23(30)21(28)13-22(29)25-10-9-17-14-27-20-4-2-1-3-19(17)20/h1-8,14,21,27H,9-13,15H2,(H,25,29)(H,26,30)
• InChIKey: IMVHPORDVVQEQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.552736
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7116928
• LogD (pH = 7.4): 2.2234645
• Log P: 2.2361186
• 摩尔折射率: 113.3539 cm^3
• 极化性: 44.55589 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.13
• LOG S: -3.06
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7