3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 427146
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H20F2N2O/c19-15-8-7-13(11-16(15)20)5-6-14-3-2-10-22(12-14)18(23)17-4-1-9-21-17/h1,4,7-9,11,14,21H,2-3,5-6,10,12H2
• InChIKey: KSVXPMHWKLPGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 3-[2-(3,4-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: 31.90672 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: 2.08
• LOG S: -3.3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4