N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-fluorophenyl)piperidin-4-amine

• ChemBase编号: 581404
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: c1(c(c[nH]n1)CNC1CCN(c2c(F)cccc2)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H24F2N4O/c1-29-17-6-7-18(20(24)12-17)22-15(14-26-27-22)13-25-16-8-10-28(11-9-16)21-5-3-2-4-19(21)23/h2-7,12,14,16,25H,8-11,13H2,1H3,(H,26,27)
• InChIKey: DSMWLDHHEBHJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-fluorophenyl)piperidin-4-amine
• IUPAC传统名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-fluorophenyl)piperidin-4-amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-fluorophenyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.210247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72748107
• LogD (pH = 7.4): 1.7392466
• Log P: 3.9145133
• 摩尔折射率: 110.6032 cm^3
• 极化性: 42.488186 Å^3
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -4.65
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 5