2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(piperidine-1-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 583997
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC1CCN(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NC1CCN(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H28N6O2/c1-13-11-15(18)23(20-13)12-16(24)19-14-5-9-22(10-6-14)17(25)21-7-3-2-4-8-21/h11,14H,2-10,12,18H2,1H3,(H,19,24)
• InChIKey: OQVXMGDNAMTKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(piperidine-1-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[1-(piperidine-1-carbonyl)piperidin-4-yl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(piperidin-1-ylcarbonyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.230715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1174202
• LogD (pH = 7.4): -1.0948642
• Log P: -1.094569
• 摩尔折射率: 106.6445 cm^3
• 极化性: 36.11647 Å^3
• 极化表面积: 96.49 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: 3
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.05
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 3