(3S,4S)-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 592974
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: [C@H]1([C@H](CN(C1)Cc1nc(c[nH]1)C)O)N1CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C14H24N4O/c1-11-7-15-14(16-11)10-17-8-12(13(19)9-17)18-5-3-2-4-6-18/h7,12-13,19H,2-6,8-10H2,1H3,(H,15,16)/t12-,13-/m0/s1
• InChIKey: AUVASCCGSKUETR-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.787971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5386295
• LogD (pH = 7.4): -1.4702553
• Log P: 0.12762702
• 摩尔折射率: 75.2988 cm^3
• 极化性: 29.535841 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 0.32
• LOG S: -0.39
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3