5-fluoro-1-methyl-2-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 323495
• 分子式: C22H26FN3
• 平均质量: 351.4603432
• 单一同位素质量: 351.21107607
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H26FN3/c1-17-4-3-5-18(12-17)15-25-8-10-26(11-9-25)16-21-14-19-13-20(23)6-7-22(19)24(21)2/h3-7,12-14H,8-11,15-16H2,1-2H3
• InChIKey: SMBQYKRBRYHSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-2-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 5-fluoro-1-methyl-2-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)indole
• 别名: 5-fluoro-1-methyl-2-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6857775
• LogD (pH = 7.4): 3.4590237
• Log P: 4.3847976
• 摩尔折射率: 106.3817 cm^3
• 极化性: 41.716175 Å^3
• 极化表面积: 11.41 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: 3.37
• LOG S: -3.63
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4