1-(1,3-oxazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 527914
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)c2ocnc2)CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnco1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H19N5O3/c25-18(22-15-5-1-6-16(10-15)24-9-3-7-21-24)14-4-2-8-23(12-14)19(26)17-11-20-13-27-17/h1,3,5-7,9-11,13-14H,2,4,8,12H2,(H,22,25)
• InChIKey: FFEFEWPSCLHPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-oxazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-oxazole-5-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,3-oxazol-5-ylcarbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.882212
• LogD (pH = 7.4): 0.88226837
• Log P: 0.88226926
• 摩尔折射率: 100.3836 cm^3
• 极化性: 37.36988 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.87
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4