1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 679180
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc(nn1CCN(C)C)C
• InChI: InChI=1S/C15H26N4O3/c1-12-10-13(19(16-12)9-8-17(2)3)14(21)18-6-4-15(22,11-20)5-7-18/h10,20,22H,4-9,11H2,1-3H3
• InChIKey: NJSVCLJMFPLEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl}-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-({1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}carbonyl)-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3917017
• LogD (pH = 7.4): -2.619579
• Log P: -1.6791596
• 摩尔折射率: 96.2275 cm^3
• 极化性: 32.15709 Å^3
• 极化表面积: 81.83 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: 5
• 质子供体: 2
• Log P: -2.25
• LOG S: -0.85
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 5