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

• ChemBase编号: 314010
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNC1CCN(CC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNC1CCN(CC1)C
• InChI: InChI=1S/C23H27FN4O/c1-27-12-10-20(11-13-27)25-15-18-16-28(21-6-8-22(29-2)9-7-21)26-23(18)17-4-3-5-19(24)14-17/h3-9,14,16,20,25H,10-13,15H2,1-2H3
• InChIKey: NZEIDBTTWSYLCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4110284
• LogD (pH = 7.4): 0.9460915
• Log P: 3.6623256
• 摩尔折射率: 114.5626 cm^3
• 极化性: 45.759727 Å^3
• 极化表面积: 42.32 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.03
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5