N-(4-fluorophenyl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 693759
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(Nc2ccc(F)cc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN4O/c1-29-23-10-5-18(14-19(23)16-28-13-3-11-25-28)15-27-12-2-4-22(17-27)26-21-8-6-20(24)7-9-21/h3,5-11,13-14,22,26H,2,4,12,15-17H2,1H3
• InChIKey: UOXLQZMSMJBDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95927477
• LogD (pH = 7.4): 2.718644
• Log P: 3.79207
• 摩尔折射率: 126.2903 cm^3
• 极化性: 43.23563 Å^3
• 极化表面积: 42.32 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: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.14
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6