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

• ChemBase编号: 357726
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c[nH]c2c1cccc2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H27FN4O3/c1-32-18-7-6-17(20(25)12-18)15-29-11-10-27-24(31)22(29)13-23(30)26-9-8-16-14-28-21-5-3-2-4-19(16)21/h2-7,12,14,22,28H,8-11,13,15H2,1H3,(H,26,30)(H,27,31)
• InChIKey: QPIWRDRFEGMPQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.312493
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8503349
• LogD (pH = 7.4): 2.074681
• Log P: 2.078447
• 摩尔折射率: 119.8171 cm^3
• 极化性: 47.076923 Å^3
• 极化表面积: 86.46 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: 4
• 质子供体: 3
• Log P: 3.19
• LOG S: -2.93
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7