3-chloro-2-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 781868
• 分子式: C20H21ClFN3
• 平均质量: 357.8522432
• 单一同位素质量: 357.14080359
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C20H21ClFN3/c21-20-17-6-1-2-7-18(17)23-19(20)14-25-10-8-24(9-11-25)13-15-4-3-5-16(22)12-15/h1-7,12,23H,8-11,13-14H2
• InChIKey: IUXYSJWFBSDZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 3-chloro-2-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-1H-indole
• 别名: 3-chloro-2-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.218151
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3910446
• LogD (pH = 7.4): 3.9681563
• Log P: 4.251745
• 摩尔折射率: 101.2486 cm^3
• 极化性: 40.03702 Å^3
• 极化表面积: 22.27 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: 3.02
• LOG S: -3.38
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4