({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 384960
• 分子式: C25H31FN4
• 平均质量: 406.5388432
• 单一同位素质量: 406.25327523
• SMILES: n1(nccc1)c1ccc(CN(CC2CCN(CCc3ccc(F)cc3)CC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cccn1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4/c1-28(19-22-5-9-25(10-6-22)30-15-2-14-27-30)20-23-12-17-29(18-13-23)16-11-21-3-7-24(26)8-4-21/h2-10,14-15,23H,11-13,16-20H2,1H3
• InChIKey: KCVFSUQTPWWCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl[4-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.082236
• LogD (pH = 7.4): 0.46500757
• Log P: 4.6437044
• 摩尔折射率: 122.8155 cm^3
• 极化性: 47.33463 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.65
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8