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

• ChemBase编号: 848198
• 分子式: C25H31FN4
• 平均质量: 406.5388432
• 单一同位素质量: 406.25327523
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4/c1-29(19-23-16-27-28-25(23)22-7-3-2-4-8-22)17-21-6-5-14-30(18-21)15-13-20-9-11-24(26)12-10-20/h2-4,7-12,16,21H,5-6,13-15,17-19H2,1H3,(H,27,28)
• InChIKey: GQHMAXASOPVKLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6025942
• LogD (pH = 7.4): 2.0786781
• Log P: 4.9367023
• 摩尔折射率: 122.8066 cm^3
• 极化性: 48.03243 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 4.62
• LOG S: -4.41
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8