3-[2-(4-fluorophenyl)ethyl]-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 461063
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)[nH]cc(c1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C19H23FN2O/c1-14-11-18(21-12-14)19(23)22-10-2-3-16(13-22)5-4-15-6-8-17(20)9-7-15/h6-9,11-12,16,21H,2-5,10,13H2,1H3
• InChIKey: VGKRSJCGRKHTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• 别名: 3-[2-(4-fluorophenyl)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): 4.165527
• LogD (pH = 7.4): 4.165527
• Log P: 4.165527
• 摩尔折射率: 90.7343 cm^3
• 极化性: 33.96811 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: 2.58
• LOG S: -3.7
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4