4-[2-(1H-indol-3-yl)acetyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 851871
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CN(C(=O)Cc2c[nH]c3c2cccc3)C(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-15-13-25(17-6-5-7-18(11-17)28-2)22(27)14-24(15)21(26)10-16-12-23-20-9-4-3-8-19(16)20/h3-9,11-12,15,23H,10,13-14H2,1-2H3
• InChIKey: XNVNDOZORBISNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-indol-3-yl)acetyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(1H-indol-3-yl)acetyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-(1H-indol-3-ylacetyl)-1-(3-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.218077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2138958
• LogD (pH = 7.4): 2.2138958
• Log P: 2.2138958
• 摩尔折射率: 106.4585 cm^3
• 极化性: 42.20778 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.27
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4