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

• ChemBase编号: 347340
• 分子式: C22H35FN2O
• 平均质量: 362.5245032
• 单一同位素质量: 362.27334197
• SMILES: N1(CC2CCN(CC2)CCOC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H35FN2O/c1-26-16-15-24-13-10-21(11-14-24)18-25-12-2-3-20(17-25)5-4-19-6-8-22(23)9-7-19/h6-9,20-21H,2-5,10-18H2,1H3
• InChIKey: QALHWIYUSKRZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-1-(2-methoxyethyl)piperidine
• IUPAC传统名: 4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-1-(2-methoxyethyl)piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5075977
• LogD (pH = 7.4): -0.3795116
• Log P: 4.011583
• 摩尔折射率: 107.4277 cm^3
• 极化性: 41.6561 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.64
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8