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

• ChemBase编号: 385346
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C24H27FN4O2/c1-17-13-19-6-2-3-8-21(19)29(17)12-10-26-23(30)15-22-24(31)27-9-11-28(22)16-18-5-4-7-20(25)14-18/h2-8,13-14,22H,9-12,15-16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: LTYLMIRXOOLOGE-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-(2-methyl-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methylindol-1-yl)ethyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.496983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9364585
• LogD (pH = 7.4): 2.4358103
• Log P: 2.4479423
• 摩尔折射率: 118.1217 cm^3
• 极化性: 46.319035 Å^3
• 极化表面积: 66.37 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: 4.32
• LOG S: -3.66
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7