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

• ChemBase编号: 409256
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-12-14(2)23(21-13)17-9-7-16(8-10-17)20-19(25)18-6-4-5-11-22(18)15(3)24/h7-10,12,18H,4-6,11H2,1-3H3,(H,20,25)
• InChIKey: DWVHAJBDUTZBFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.352391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.807107
• LogD (pH = 7.4): 1.8084048
• Log P: 1.8084214
• 摩尔折射率: 98.6114 cm^3
• 极化性: 37.335205 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.8
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3