3-[2-(2,6-difluorophenyl)ethyl]-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 409366
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H22F2N2O/c1-13-10-18(22-11-13)19(24)23-9-3-4-14(12-23)7-8-15-16(20)5-2-6-17(15)21/h2,5-6,10-11,14,22H,3-4,7-9,12H2,1H3
• InChIKey: PSCKKPHFPFUGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.740759
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.308229
• LogD (pH = 7.4): 4.308229
• Log P: 4.308229
• 摩尔折射率: 90.9507 cm^3
• 极化性: 33.668465 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: 2.67
• LOG S: -3.9
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4