N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 383355
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(C1CCN(CC1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(C1CCN(CC1)C)C)c1ccccc1
• InChI: InChI=1S/C24H29FN4O/c1-27-13-11-19(12-14-27)28(2)16-18-17-29(20-7-5-4-6-8-20)26-24(18)22-10-9-21(30-3)15-23(22)25/h4-10,15,17,19H,11-14,16H2,1-3H3
• InChIKey: LFNBPRDTKLMFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9299707
• LogD (pH = 7.4): 1.5453533
• Log P: 4.0453734
• 摩尔折射率: 119.8573 cm^3
• 极化性: 47.61175 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 3.95
• LOG S: -3.53
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5