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

• ChemBase编号: 509172
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: C(=O)(N1CCC(N2CC(CCc3ccc(F)cc3)CCC2)CC1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H31FN2O/c23-20-9-5-17(6-10-20)3-4-18-2-1-13-25(16-18)21-11-14-24(15-12-21)22(26)19-7-8-19/h5-6,9-10,18-19,21H,1-4,7-8,11-16H2
• InChIKey: CFYTYTSLRMGEEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.14850387
• LogD (pH = 7.4): 1.0899814
• Log P: 3.6046484
• 摩尔折射率: 103.2366 cm^3
• 极化性: 39.91389 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5