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

• ChemBase编号: 690031
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCC(C1)(O)CN1CCCC1)(O)C
• InChI: InChI=1S/C22H36N2O2/c1-21(2,25)12-10-19-6-8-20(9-7-19)16-24-15-5-11-22(26,18-24)17-23-13-3-4-14-23/h6-9,25-26H,3-5,10-18H2,1-2H3
• InChIKey: IDWLJAQGBHUDQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5515075
• LogD (pH = 7.4): -0.12013725
• Log P: 2.7013476
• 摩尔折射率: 108.7828 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