1-[4-({[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 613794
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1([nH]c2c(c1C)cc(CNC1CCN(C(=O)C)CC1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H26FN3O/c1-15-21-13-17(14-25-20-9-11-27(12-10-20)16(2)28)3-8-22(21)26-23(15)18-4-6-19(24)7-5-18/h3-8,13,20,25-26H,9-12,14H2,1-2H3
• InChIKey: PMBHCRMACVKXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}amino)piperidin-1-yl]ethanone
• 别名: 1-acetyl-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.139532
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.09966534
• LogD (pH = 7.4): 0.7479967
• Log P: 3.1074069
• 摩尔折射率: 110.3861 cm^3
• 极化性: 44.65597 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 2.64
• LOG S: -4.61
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4