(3S,4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 855634
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(CCC(O)(C)C)cc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H34N2O2/c1-21(2,25)11-10-17-6-8-18(9-7-17)14-22-15-19(20(24)16-22)23-12-4-3-5-13-23/h6-9,19-20,24-25H,3-5,10-16H2,1-2H3/t19-,20-/m0/s1
• InChIKey: QHAHHEYUXMLUIR-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-(1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7690303
• LogD (pH = 7.4): 0.7579526
• Log P: 2.7045922
• 摩尔折射率: 103.6544 cm^3
• 极化性: 40.71726 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.31
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6