1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol

• ChemBase编号: 317474
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCN1CC(O)CCC1)c1cc(ccc1)C
• Canonical SMILES: OC1CCCN(C1)CCNCc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H29FN4O/c1-18-5-2-8-22(13-18)29-16-20(24(27-29)19-6-3-7-21(25)14-19)15-26-10-12-28-11-4-9-23(30)17-28/h2-3,5-8,13-14,16,23,26,30H,4,9-12,15,17H2,1H3
• InChIKey: KEVMWELNYRIVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol
• IUPAC传统名: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol
• 别名: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.886425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.147563
• LogD (pH = 7.4): 2.2340398
• Log P: 4.100719
• 摩尔折射率: 119.2121 cm^3
• 极化性: 47.470642 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 2
• Log P: 4.42
• LOG S: -4.29
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7