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

• ChemBase编号: 482315
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: n1(ncc(c1)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1)C(C)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C25H29FN4O2/c1-18(2)30-17-19(15-27-30)16-29-13-11-20(12-14-29)25(31)28-21-7-9-22(10-8-21)32-24-6-4-3-5-23(24)26/h3-10,15,17-18,20H,11-14,16H2,1-2H3,(H,28,31)
• InChIKey: ROIWSBGTSPVISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(1-isopropylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(1-isopropyl-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): 1.8039868
• LogD (pH = 7.4): 3.567585
• Log P: 4.2662873
• 摩尔折射率: 135.7879 cm^3
• 极化性: 47.03576 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: 4.0
• LOG S: -5.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6