1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 759834
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1)C
• InChI: InChI=1S/C25H31N5O2/c1-18(2)14-20-15-21(29-28-20)17-30-13-4-3-7-24(30)25(31)27-19-8-10-22(11-9-19)32-23-6-5-12-26-16-23/h5-6,8-12,15-16,18,24H,3-4,7,13-14,17H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: GDSFQGWUXIMIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.605505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.377844
• LogD (pH = 7.4): 3.9951954
• Log P: 4.0111923
• 摩尔折射率: 126.9223 cm^3
• 极化性: 48.329075 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.55
• LOG S: -5.24
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7