4-(1H-indol-3-ylmethyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 564443
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C(=O)CN(Cc2c[nH]c3c2cccc3)CC1C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CC(=O)N1c1ccccc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O/c1-15-7-3-6-10-20(15)24-16(2)12-23(14-21(24)25)13-17-11-22-19-9-5-4-8-18(17)19/h3-11,16,22H,12-14H2,1-2H3
• InChIKey: IHLFWNXFGCFJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.960466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1815956
• LogD (pH = 7.4): 3.440269
• Log P: 3.5482273
• 摩尔折射率: 100.656 cm^3
• 极化性: 39.993298 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.03
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3