3,3-dimethyl-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 696070
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1)C
• InChI: InChI=1S/C20H34N4O3/c1-5-7-24-13-17(16(2)21-24)18(25)23-8-6-20(26,19(3,4)14-23)15-22-9-11-27-12-10-22/h13,26H,5-12,14-15H2,1-4H3
• InChIKey: WXVPABYOBBRPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5237399
• LogD (pH = 7.4): 0.19984257
• Log P: 0.7234463
• 摩尔折射率: 117.1641 cm^3
• 极化性: 40.680557 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 0.94
• LOG S: -2.76
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5