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

• ChemBase编号: 342343
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C18H25FN4/c1-13-16-10-14(19)2-3-17(16)21-18(13)12-22-6-8-23(9-7-22)15-4-5-20-11-15/h2-3,10,15,20-21H,4-9,11-12H2,1H3
• InChIKey: IXTKOWYZDSBYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.810812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3820896
• LogD (pH = 7.4): -1.4458932
• Log P: 2.020447
• 摩尔折射率: 92.1634 cm^3
• 极化性: 36.651207 Å^3
• 极化表面积: 34.3 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: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.32
• 极化表面积: 34.3 Å^2
• 可自由旋转的化学键: 3