1-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 709505
• 分子式: C16H24ClN5O2
• 平均质量: 353.84706
• 单一同位素质量: 353.16185271
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1Cl)C)N1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C16H24ClN5O2/c1-11-12(17)13(20-19-11)14(23)21-9-5-16(6-10-21,15(18)24)22-7-3-2-4-8-22/h2-10H2,1H3,(H2,18,24)(H,19,20)
• InChIKey: HQPLURNJPRLSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4-chloro-5-methyl-2H-pyrazole-3-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(4-chloro-3-methyl-1H-pyrazol-5-yl)carbonyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 8.492804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.522375
• LogD (pH = 7.4): -0.8034498
• Log P: -0.5097238
• 摩尔折射率: 93.4307 cm^3
• 极化性: 35.2711 Å^3
• 极化表面积: 95.32 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: 2
• Log P: 0.61
• LOG S: -2.3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3