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

• ChemBase编号: 379424
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: C(=O)(c1n(ccc1)C)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1cccn1C)F
• InChI: InChI=1S/C19H22F2N2O/c1-22-11-4-8-18(22)19(24)23-12-3-5-14(13-23)9-10-15-16(20)6-2-7-17(15)21/h2,4,6-8,11,14H,3,5,9-10,12-13H2,1H3
• InChIKey: BYGFRZXMINJYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0184836
• LogD (pH = 7.4): 4.0184836
• Log P: 4.0184836
• 摩尔折射率: 90.8062 cm^3
• 极化性: 33.66547 Å^3
• 极化表面积: 25.24 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: 0
• Log P: 2.67
• LOG S: -3.9
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4