1-cyclopropanecarbonyl-4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}piperidine

• ChemBase编号: 557716
• 分子式: C22H30F2N2O
• 平均质量: 376.4832064
• 单一同位素质量: 376.23262003
• SMILES: C(=O)(N1CCC(N2CC(CCc3c(F)cccc3F)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)CCc1c(F)cccc1F)C1CC1
• InChI: InChI=1S/C22H30F2N2O/c23-20-4-1-5-21(24)19(20)9-6-16-3-2-12-26(15-16)18-10-13-25(14-11-18)22(27)17-7-8-17/h1,4-5,16-18H,2-3,6-15H2
• InChIKey: LDILABSNMMWUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}piperidine
• 别名: 1'-(cyclopropylcarbonyl)-3-[2-(2,6-difluorophenyl)ethyl]-1,4'-bipiperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.62

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.32916182
• LogD (pH = 7.4): 1.4936033
• Log P: 3.7473502
• 摩尔折射率: 103.453 cm^3
• 极化性: 39.59439 Å^3
• 极化表面积: 23.55 Å^2