1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 584685
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C25H29FN4O2/c1-3-30-17-20(18(2)28-30)16-29-14-12-19(13-15-29)25(31)27-21-8-10-22(11-9-21)32-24-7-5-4-6-23(24)26/h4-11,17,19H,3,12-16H2,1-2H3,(H,27,31)
• InChIKey: KDXXZHBZHFASCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2914034
• LogD (pH = 7.4): 3.0646675
• Log P: 3.9810824
• 摩尔折射率: 135.9606 cm^3
• 极化性: 46.95639 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.91
• LOG S: -5.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6