1-(3-methoxyphenyl)-4-[(1-methyl-1H-indol-6-yl)methyl]piperazin-2-one

• ChemBase编号: 609732
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)CN(Cc2cc3n(ccc3cc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H23N3O2/c1-22-9-8-17-7-6-16(12-20(17)22)14-23-10-11-24(21(25)15-23)18-4-3-5-19(13-18)26-2/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: VKPWTOJDRUUONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[(1-methyl-1H-indol-6-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(1-methyl-1H-indol-6-yl)methyl]-2-piperazinone

理论计算性质

JChem

• 极化性: 40.627316 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.527851
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9806578
• LogD (pH = 7.4): 2.6625946
• Log P: 2.6842358
• 摩尔折射率: 102.5559 cm^3

Provided by Chembridge

• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.33