3-acetyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 719265
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C17H27N5O2/c1-12(23)15-10-16(20-19-15)17(24)18-13-4-3-7-22(11-13)14-5-8-21(2)9-6-14/h10,13-14H,3-9,11H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: DNJATBIUNVUERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8281245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3378954
• LogD (pH = 7.4): -2.0983446
• Log P: -1.6465335
• 摩尔折射率: 94.3102 cm^3
• 极化性: 35.59283 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.06
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4