N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 427918
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3cc(F)ccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)F)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H27FN4O/c1-17-14-18(2)29(27-17)23-8-6-22(7-9-23)26-24(30)20-10-12-28(13-11-20)16-19-4-3-5-21(25)15-19/h3-9,14-15,20H,10-13,16H2,1-2H3,(H,26,30)
• InChIKey: OEZRPZULDPCMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-fluorobenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3472408
• LogD (pH = 7.4): 3.1226478
• Log P: 3.981507
• 摩尔折射率: 119.5792 cm^3
• 极化性: 45.05372 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5