[1-(1-benzofuran-2-ylmethyl)-3-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 655468
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CN(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc2c(o1)cccc2)CN(C)C
• InChI: InChI=1S/C18H26N2O2/c1-19(2)12-18(14-21)8-5-9-20(13-18)11-16-10-15-6-3-4-7-17(15)22-16/h3-4,6-7,10,21H,5,8-9,11-14H2,1-2H3
• InChIKey: HWXIPISXONOAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-benzofuran-2-ylmethyl)-3-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-benzofuran-2-ylmethyl)-3-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {1-(1-benzofuran-2-ylmethyl)-3-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.03237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0989444
• LogD (pH = 7.4): -0.37969744
• Log P: 1.7343111
• 摩尔折射率: 89.6072 cm^3
• 极化性: 36.0933 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.02
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5