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

• ChemBase编号: 473491
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: N1(C(=O)CN(Cc2cc3n(ccc3cc2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H22FN3O/c1-23-9-8-18-5-2-17(12-20(18)23)13-24-10-11-25(21(26)15-24)14-16-3-6-19(22)7-4-16/h2-9,12H,10-11,13-15H2,1H3
• InChIKey: SSEPWFNYNHVMPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1559956
• LogD (pH = 7.4): 3.015102
• Log P: 3.0511236
• 摩尔折射率: 101.1441 cm^3
• 极化性: 39.58854 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.96
• LOG S: -4.29
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4