4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 494101
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: c1(NC(=O)N2CCC(N3CCN(CC3)CCO)CC2)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N1CCC(CC1)N1CCN(CC1)CCO)C
• InChI: InChI=1S/C19H34N6O2/c1-3-6-25-18(15-16(2)21-25)20-19(27)24-7-4-17(5-8-24)23-11-9-22(10-12-23)13-14-26/h15,17,26H,3-14H2,1-2H3,(H,20,27)
• InChIKey: VFNYKBSMFXLQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(5-methyl-2-propylpyrazol-3-yl)piperidine-1-carboxamide
• 别名: 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.228518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.810365
• LogD (pH = 7.4): -1.051981
• Log P: 0.03643806
• 摩尔折射率: 119.2054 cm^3
• 极化性: 41.004387 Å^3
• 极化表面积: 76.87 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.34
• 极化表面积: 76.87 Å^2
• 可自由旋转的化学键: 6