1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 774684
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(C(=O)N2CCC(N3CCCCC3)(C(=O)N)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-22-13-14(12-19-22)15(23)20-10-6-17(7-11-20,16(18)24)21-8-4-3-5-9-21/h12-13H,2-11H2,1H3,(H2,18,24)
• InChIKey: XDOLQIVMRMHCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.584176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6585188
• LogD (pH = 7.4): -0.8918214
• Log P: -0.16773364
• 摩尔折射率: 104.1215 cm^3
• 极化性: 35.14039 Å^3
• 极化表面积: 84.46 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: 1
• Log P: -0.17
• LOG S: -1.79
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3