3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 793868
• 分子式: C18H20F2N2O
• 平均质量: 318.3610064
• 单一同位素质量: 318.15436971
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1[nH]ccc1)F
• InChI: InChI=1S/C18H20F2N2O/c19-15-5-1-6-16(20)14(15)9-8-13-4-3-11-22(12-13)18(23)17-7-2-10-21-17/h1-2,5-7,10,13,21H,3-4,8-9,11-12H2
• InChIKey: GOWCWHBXDHQWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrrol-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.760446
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7948074
• LogD (pH = 7.4): 3.7948074
• Log P: 3.7948077
• 摩尔折射率: 85.9095 cm^3
• 极化性: 31.911903 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.41
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4