1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 724055
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: c1(C(=O)N2CCCCC2)oc2c(c1)cc(C1(CCN(Cc3cc(c(cc3)OC)OCC)CC1)O)cc2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCCCC1
• InChI: InChI=1S/C29H36N2O5/c1-3-35-26-17-21(7-9-25(26)34-2)20-30-15-11-29(33,12-16-30)23-8-10-24-22(18-23)19-27(36-24)28(32)31-13-5-4-6-14-31/h7-10,17-19,33H,3-6,11-16,20H2,1-2H3
• InChIKey: QQPVUVRKKYEDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(3-ethoxy-4-methoxybenzyl)-4-[2-(1-piperidinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.91695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6453686
• LogD (pH = 7.4): 2.4133632
• Log P: 3.1498926
• 摩尔折射率: 140.2346 cm^3
• 极化性: 54.954433 Å^3
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.96
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4