N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase编号: 391698
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1CCN(CC1)CCO)cc2)c1c(F)cccc1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C24H28FN3O2/c1-16-20-14-17(15-26-24(30)18-8-10-28(11-9-18)12-13-29)6-7-22(20)27-23(16)19-4-2-3-5-21(19)25/h2-7,14,18,27,29H,8-13,15H2,1H3,(H,26,30)
• InChIKey: IKFPTTBRMRAKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-(2-hydroxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.968161
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.013172116
• LogD (pH = 7.4): 1.6813519
• Log P: 3.0364964
• 摩尔折射率: 117.3516 cm^3
• 极化性: 47.099525 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.87
• LOG S: -5.49
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6