1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 636301
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H23NO3/c1-12-4-5-15-14(8-12)13(2)16(21-15)9-18-7-3-6-17(20,10-18)11-19/h4-5,8,19-20H,3,6-7,9-11H2,1-2H3
• InChIKey: PRUVBEBCFAELQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0374854
• LogD (pH = 7.4): 0.64847726
• Log P: 2.0297391
• 摩尔折射率: 83.0871 cm^3
• 极化性: 33.159447 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.08
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 3