1-[(3-hydroxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 820939
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(Cc2cc(O)ccc2)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N2O2/c20-16-5-3-4-15(12-16)13-18-10-6-17(21,7-11-18)14-19-8-1-2-9-19/h3-5,12,20-21H,1-2,6-11,13-14H2
• InChIKey: VQAPAJNYVGCDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(3-hydroxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(3-hydroxybenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.330139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.320884
• LogD (pH = 7.4): -1.6951339
• Log P: 0.3449615
• 摩尔折射率: 85.7556 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: 1.29
• LOG S: -0.83
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4