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

• ChemBase编号: 724653
• 分子式: C18H24F2N2O
• 平均质量: 322.3927664
• 单一同位素质量: 322.18566984
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H24F2N2O/c19-16-6-3-7-17(20)15(16)9-8-14-5-4-12-22(13-14)18(23)21-10-1-2-11-21/h3,6-7,14H,1-2,4-5,8-13H2
• InChIKey: WGSSGPURDLLJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4603515
• LogD (pH = 7.4): 3.460352
• Log P: 3.460352
• 摩尔折射率: 86.6138 cm^3
• 极化性: 32.600586 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.17
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3