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

• ChemBase编号: 588340
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: C1(CN(Cc2ccc(CCC(O)(C)C)cc2)CC1)(CN1CCCCC1)O
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(C1)(O)CN1CCCCC1)(O)C
• InChI: InChI=1S/C22H36N2O2/c1-21(2,25)11-10-19-6-8-20(9-7-19)16-24-15-12-22(26,18-24)17-23-13-4-3-5-14-23/h6-9,25-26H,3-5,10-18H2,1-2H3
• InChIKey: UVDXJRKQWAIMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.984339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.576895
• LogD (pH = 7.4): -0.06797875
• Log P: 2.6285536
• 摩尔折射率: 108.7392 cm^3
• 极化性: 42.561928 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.21
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7