3-[(dimethylamino)methyl]-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-ol

• ChemBase编号: 845650
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H26N4O2/c1-4-9-19-13(6-8-16-19)14(20)18-10-5-7-15(21,12-18)11-17(2)3/h6,8,21H,4-5,7,9-12H2,1-3H3
• InChIKey: QYHDLMWEYAQHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2-propylpyrazole-3-carbonyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9807434
• LogD (pH = 7.4): -1.3837447
• Log P: 0.21630554
• 摩尔折射率: 94.3955 cm^3
• 极化性: 31.58558 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.61
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5