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

• ChemBase编号: 488959
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C25H28FN3O2/c1-18-15-20-6-2-3-8-23(20)29(18)14-12-27-25(31)21-9-10-24(30)28(17-21)13-11-19-5-4-7-22(26)16-19/h2-8,15-16,21H,9-14,17H2,1H3,(H,27,31)
• InChIKey: WLTKUMPYQSHHNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.203375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3635774
• LogD (pH = 7.4): 3.3635774
• Log P: 3.3635774
• 摩尔折射率: 119.3663 cm^3
• 极化性: 46.636257 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: 4.3
• LOG S: -5.85
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7