1-[(2-fluorophenyl)methyl]-N-[2-(1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 503858
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCn1ccc2c1cccc2)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H24FN3O2/c24-20-7-3-1-6-18(20)15-27-16-19(9-10-22(27)28)23(29)25-12-14-26-13-11-17-5-2-4-8-21(17)26/h1-8,11,13,19H,9-10,12,14-16H2,(H,25,29)
• InChIKey: IKGHHTXNYGADPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[2-(1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[2-(indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[2-(1H-indol-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.140182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8753548
• LogD (pH = 7.4): 2.8753548
• Log P: 2.8753548
• 摩尔折射率: 109.4616 cm^3
• 极化性: 43.029507 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 3.43
• LOG S: -5.02
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6