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

• ChemBase编号: 318992
• 分子式: C16H24ClN5O2
• 平均质量: 353.84706
• 单一同位素质量: 353.16185271
• SMILES: c1(C(=O)N2CCC(N3CCCCC3)(C(=O)N)CC2)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1)C
• InChI: InChI=1S/C16H24ClN5O2/c1-20-13(12(17)11-19-20)14(23)21-9-5-16(6-10-21,15(18)24)22-7-3-2-4-8-22/h11H,2-10H2,1H3,(H2,18,24)
• InChIKey: NJOLEPORYZEZDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.526238
• LogD (pH = 7.4): -0.7564646
• Log P: -4.9579836E-4
• 摩尔折射率: 104.0552 cm^3
• 极化性: 35.268753 Å^3
• 极化表面积: 84.46 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: 0.0
• LOG S: -3.09
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3