1-(1,2-oxazol-3-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 732340
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccon1)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C19H21N5O2/c25-19(14-5-9-24(10-6-14)13-17-7-11-26-23-17)21-16-3-1-2-15(12-16)18-4-8-20-22-18/h1-4,7-8,11-12,14H,5-6,9-10,13H2,(H,20,22)(H,21,25)
• InChIKey: RBNJDSFLXINIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazol-3-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,2-oxazol-3-ylmethyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-isoxazolylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.934153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15013741
• LogD (pH = 7.4): 1.5686344
• Log P: 1.7394829
• 摩尔折射率: 100.8808 cm^3
• 极化性: 38.532623 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.65
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5