N-[(5-fluoro-1H-indol-2-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 315445
• 分子式: C25H27FN4O3
• 平均质量: 450.5052832
• 单一同位素质量: 450.20671896
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C25H27FN4O3/c1-33-23-7-3-2-5-17(23)6-4-11-30-12-10-27-25(32)22(30)15-24(31)28-16-20-14-18-13-19(26)8-9-21(18)29-20/h2-9,13-14,22,29H,10-12,15-16H2,1H3,(H,27,32)(H,28,31)/b6-4+
• InChIKey: VOLXBTLJFDHCJB-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• 极化性: 48.752357 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
• Acid pKa: 13.862093
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8212483
• LogD (pH = 7.4): 2.3080878
• Log P: 2.3197029
• 摩尔折射率: 125.2582 cm^3

Provided by Chembridge

• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: 3.75
• LOG S: -3.79