1-(1-methyl-1H-imidazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 681195
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-17-12-16-9-13(17)14(20)19-8-4-5-15(21,11-19)10-18-6-2-3-7-18/h9,12,21H,2-8,10-11H2,1H3
• InChIKey: UUJBXLCIMHNUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(3-methylimidazole-4-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.007131
• LogD (pH = 7.4): -2.492504
• Log P: -0.57988137
• 摩尔折射率: 81.612 cm^3
• 极化性: 30.870222 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.18
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3