4-(1H-indol-3-ylmethyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 357899
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)CN(Cc2c[nH]c3c2cccc3)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-12-23(13-16-11-22-20-9-4-3-8-19(16)20)14-21(25)24(15)17-6-5-7-18(10-17)26-2/h3-11,15,22H,12-14H2,1-2H3
• InChIKey: RZEYSQXGNUYRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-ylmethyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-(1H-indol-3-ylmethyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-(1H-indol-3-ylmethyl)-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.9603615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5750395
• LogD (pH = 7.4): 2.7832773
• Log P: 2.8771346
• 摩尔折射率: 102.078 cm^3
• 极化性: 40.711426 Å^3
• 极化表面积: 48.57 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: 4.58
• LOG S: -3.62
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3