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

• ChemBase编号: 612561
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C26H33FN4O/c1-30(19-23-16-28-29-26(23)22-7-9-24(27)10-8-22)17-21-4-3-14-31(18-21)15-13-20-5-11-25(32-2)12-6-20/h5-12,16,21H,3-4,13-15,17-19H2,1-2H3,(H,28,29)
• InChIKey: MOEVWGGROVNUOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8217131
• LogD (pH = 7.4): 1.8297564
• Log P: 4.779031
• 摩尔折射率: 129.2698 cm^3
• 极化性: 50.524567 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -4.41
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8