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

• ChemBase编号: 322753
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: N1(C(=O)CCC(C(=O)NCCn2ccc3c2cccc3)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H26FN3O2/c25-21-6-3-4-18(16-21)10-13-28-17-20(8-9-23(28)29)24(30)26-12-15-27-14-11-19-5-1-2-7-22(19)27/h1-7,11,14,16,20H,8-10,12-13,15,17H2,(H,26,30)
• InChIKey: DEBVJASWQBOWKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.164016
• LogD (pH = 7.4): 3.164016
• Log P: 3.164016
• 摩尔折射率: 114.2166 cm^3
• 极化性: 44.873684 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.44
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7