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

• ChemBase编号: 529645
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(CC3ON=C(C3)CC)CC2)cc1
• Canonical SMILES: CCC1=NOC(C1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H27N5O2/c1-2-17-14-20(28-24-17)15-25-12-8-16(9-13-25)21(27)23-18-4-6-19(7-5-18)26-11-3-10-22-26/h3-7,10-11,16,20H,2,8-9,12-15H2,1H3,(H,23,27)
• InChIKey: WUQRFGSOEVXYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.006978456
• LogD (pH = 7.4): 1.7573714
• Log P: 2.8042405
• 摩尔折射率: 109.9762 cm^3
• 极化性: 42.186436 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.46
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 6