1-[(3-hydroxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 630095
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N2O2/c20-16-6-3-5-15(11-16)12-19-10-4-7-17(21,14-19)13-18-8-1-2-9-18/h3,5-6,11,20-21H,1-2,4,7-10,12-14H2
• InChIKey: IJVJQJVUGFCLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(3-hydroxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(3-hydroxybenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.305656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9824421
• LogD (pH = 7.4): -0.83056307
• Log P: 0.82414407
• 摩尔折射率: 85.5348 cm^3
• 极化性: 33.404137 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -1.18
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4