1-[(3,5-dimethylphenyl)methyl]-4-(1H-indol-5-ylmethyl)piperazin-2-one

• ChemBase编号: 835352
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1(C(=O)CN(Cc2cc3c([nH]cc3)cc2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H25N3O/c1-16-9-17(2)11-19(10-16)14-25-8-7-24(15-22(25)26)13-18-3-4-21-20(12-18)5-6-23-21/h3-6,9-12,23H,7-8,13-15H2,1-2H3
• InChIKey: DPZZVQDEQUILER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(1H-indol-5-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(1H-indol-5-ylmethyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(1H-indol-5-ylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.689313
• LogD (pH = 7.4): 3.6622596
• Log P: 3.7115884
• 摩尔折射率: 106.1134 cm^3
• 极化性: 41.767857 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.66
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4