2-(5-ethyl-1-benzofuran-3-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 742217
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)Cc2c3c(oc2)ccc(c3)CC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cc1coc2c1cc(CC)cc2
• InChI: InChI=1S/C23H32N2O3/c1-2-17-5-6-22-21(10-17)20(16-28-22)11-23(27)25-13-18(9-19(14-25)15-26)12-24-7-3-4-8-24/h5-6,10,16,18-19,26H,2-4,7-9,11-15H2,1H3/t18-,19-/m1/s1
• InChIKey: GJNVIVJXLCKJLW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3R*,5R*)-1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1233236
• LogD (pH = 7.4): 0.12518206
• Log P: 2.273129
• 摩尔折射率: 111.4773 cm^3
• 极化性: 44.149185 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.09
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6