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

• ChemBase编号: 547932
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3nocc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-15-13-16(2)26(23-15)20-5-3-18(4-6-20)22-21(27)17-7-10-25(11-8-17)14-19-9-12-28-24-19/h3-6,9,12-13,17H,7-8,10-11,14H2,1-2H3,(H,22,27)
• InChIKey: STJPAZOBKDZAPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6674886
• LogD (pH = 7.4): 2.1047087
• Log P: 2.2848225
• 摩尔折射率: 110.2826 cm^3
• 极化性: 41.386322 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: 1.96
• LOG S: -4.61
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5