1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 346089
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nn(c(c1)C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H25N5O3/c1-16-13-20(26-27(16)2)23(30)28-12-6-7-17(15-28)22(29)25-19-9-3-4-10-21(19)31-18-8-5-11-24-14-18/h3-5,8-11,13-14,17H,6-7,12,15H2,1-2H3,(H,25,29)
• InChIKey: AFTPTTOETXQXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1839564
• LogD (pH = 7.4): 2.229813
• Log P: 2.2304447
• 摩尔折射率: 129.2 cm^3
• 极化性: 44.06245 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.76
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5