1-cyclopropanecarbonyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 605053
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H28N4O2/c1-12-16(13(2)21-20-12)4-3-9-19-17(23)14-7-10-22(11-8-14)18(24)15-5-6-15/h14-15H,3-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: MXFXMCFGVDYUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.077013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7760772
• LogD (pH = 7.4): 0.779479
• Log P: 0.7795226
• 摩尔折射率: 94.1565 cm^3
• 极化性: 35.5754 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.44
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6