N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 551529
• 分子式: C25H30F2N4
• 平均质量: 424.5293064
• 单一同位素质量: 424.24385342
• SMILES: n1(c(c(cn1)C(NC1CCN(CC1)CCc1ccccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C25H30F2N4/c1-18(23-17-28-31(19(23)2)25-9-8-21(26)16-24(25)27)29-22-11-14-30(15-12-22)13-10-20-6-4-3-5-7-20/h3-9,16-18,22,29H,10-15H2,1-2H3
• InChIKey: GUTBCWSWTOJUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-1-(2-phenylethyl)piperidin-4-amine
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45313767
• LogD (pH = 7.4): 2.0267463
• Log P: 4.5588937
• 摩尔折射率: 122.4877 cm^3
• 极化性: 46.88433 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.59
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7