N-cyclooctyl-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 835711
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCCCCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NC1CCCCCCC1
• InChI: InChI=1S/C22H31FN2O2/c23-19-8-6-7-17(15-19)13-14-25-16-18(11-12-21(25)26)22(27)24-20-9-4-2-1-3-5-10-20/h6-8,15,18,20H,1-5,9-14,16H2,(H,24,27)
• InChIKey: YUVBZOLXKKELHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7282646
• LogD (pH = 7.4): 3.728265
• Log P: 3.728265
• 摩尔折射率: 104.3606 cm^3
• 极化性: 40.41072 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5