({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 616385
• 分子式: C25H31FN4
• 平均质量: 406.5388432
• 单一同位素质量: 406.25327523
• SMILES: n1(c(CN(CC2CCN(CCc3c(F)cccc3)CC2)C)ccc1)c1cnccc1
• Canonical SMILES: CN(Cc1cccn1c1cccnc1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C25H31FN4/c1-28(20-24-8-5-14-30(24)23-7-4-13-27-18-23)19-21-10-15-29(16-11-21)17-12-22-6-2-3-9-25(22)26/h2-9,13-14,18,21H,10-12,15-17,19-20H2,1H3
• InChIKey: ZTBKFGFZZROVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.74354166
• Log P: 4.221733
• 摩尔折射率: 131.9268 cm^3
• 极化性: 47.34585 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.431864

Provided by Chembridge

• Log P: 4.46
• LOG S: -3.58
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0