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

• ChemBase编号: 856133
• 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(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4/c1-29(19-23-17-27-28-25(23)22-5-3-2-4-6-22)18-21-12-15-30(16-13-21)14-11-20-7-9-24(26)10-8-20/h2-10,17,21H,11-16,18-19H2,1H3,(H,27,28)
• InChIKey: ILQNKBRWLQFXCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5957825
• LogD (pH = 7.4): 1.1903332
• Log P: 4.8951454
• 摩尔折射率: 122.9054 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: -4.09
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8