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

• ChemBase编号: 679918
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(onc1C)C)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1c(C)noc1C)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C21H25N5O2/c1-14-19(15(2)28-25-14)13-26-11-3-4-17(12-26)21(27)23-18-7-5-16(6-8-18)20-9-10-22-24-20/h5-10,17H,3-4,11-13H2,1-2H3,(H,22,24)(H,23,27)
• InChIKey: UIMHSEYEPKDJDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.41

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.103144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67471135
• LogD (pH = 7.4): 1.086671
• Log P: 2.14485
• 摩尔折射率: 110.9902 cm^3
• 极化性: 42.05694 Å^3
• 极化表面积: 87.05 Å^2