({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 727130
• 分子式: C25H35FN2OS
• 平均质量: 430.6216032
• 单一同位素质量: 430.24541297
• SMILES: s1c(ccc1CN(CC1CCN(CCc2ccc(F)cc2)CC1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H35FN2OS/c1-27(19-23-9-10-25(30-23)24-4-2-3-17-29-24)18-21-12-15-28(16-13-21)14-11-20-5-7-22(26)8-6-20/h5-10,21,24H,2-4,11-19H2,1H3
• InChIKey: XXVNSGNFQCXDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0231063
• LogD (pH = 7.4): 1.9247667
• Log P: 5.3891163
• 摩尔折射率: 124.5071 cm^3
• 极化性: 48.05275 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.91
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8