N-[4-(2-fluorophenoxy)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 338629
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H25FN4O2/c1-27-15-17(14-25-27)16-28-12-10-18(11-13-28)23(29)26-19-6-8-20(9-7-19)30-22-5-3-2-4-21(22)24/h2-9,14-15,18H,10-13,16H2,1H3,(H,26,29)
• InChIKey: SCIAFHDMHLUBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90185416
• LogD (pH = 7.4): 2.6752286
• Log P: 3.4929042
• 摩尔折射率: 126.6205 cm^3
• 极化性: 43.357697 Å^3
• 极化表面积: 59.39 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: 3.16
• LOG S: -4.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6