N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide

• ChemBase编号: 758545
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2CC(OCCC)CCC2)cc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-12-26-19-6-5-11-23(14-19)20(25)21-17-7-9-18(10-8-17)24-16(3)13-15(2)22-24/h7-10,13,19H,4-6,11-12,14H2,1-3H3,(H,21,25)
• InChIKey: OJBXPKMVLFLUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.608943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0381176
• LogD (pH = 7.4): 3.0394156
• Log P: 3.039432
• 摩尔折射率: 105.0213 cm^3
• 极化性: 39.79533 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.24
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5