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

• ChemBase编号: 830317
• 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)NCCc2c[nH]c3c2cccc3)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26FN3O2/c25-20-5-3-4-17(14-20)11-13-28-16-19(8-9-23(28)29)24(30)26-12-10-18-15-27-22-7-2-1-6-21(18)22/h1-7,14-15,19,27H,8-13,16H2,(H,26,30)
• InChIKey: LMTISSBPYFUYQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.154879
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1517532
• LogD (pH = 7.4): 3.1517534
• Log P: 3.1517534
• 摩尔折射率: 114.5985 cm^3
• 极化性: 44.87273 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.37
• LOG S: -5.24
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7