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

• ChemBase编号: 434597
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3nocc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nocc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c25-19(15-4-2-9-23(13-15)14-17-7-11-26-22-17)21-16-5-1-6-18(12-16)24-10-3-8-20-24/h1,3,5-8,10-12,15H,2,4,9,13-14H2,(H,21,25)
• InChIKey: IFGHQMPJJQVZSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.315644
• LogD (pH = 7.4): 1.8579139
• Log P: 2.1097984
• 摩尔折射率: 100.3874 cm^3
• 极化性: 37.86505 Å^3
• 极化表面积: 76.19 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: 2.22
• LOG S: -3.6
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5