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

• ChemBase编号: 464568
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(CC1)(O)CN1CCCC1)(O)C
• InChI: InChI=1S/C22H36N2O2/c1-21(2,25)10-9-19-5-7-20(8-6-19)17-23-15-11-22(26,12-16-23)18-24-13-3-4-14-24/h5-8,25-26H,3-4,9-18H2,1-2H3
• InChIKey: NVQXCMKPUJCEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9316425
• LogD (pH = 7.4): -1.277333
• Log P: 2.2439446
• 摩尔折射率: 109.0036 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: 2.39
• LOG S: -2.86
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7