5-{1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 791503
• 分子式: C30H32N2O4
• 平均质量: 484.58608
• 单一同位素质量: 484.23620751
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)CC)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C30H32N2O4/c1-3-21-8-10-22(11-9-21)20-32-16-14-30(34,15-17-32)24-12-13-26-23(18-24)19-28(36-26)29(33)31-25-6-4-5-7-27(25)35-2/h4-13,18-19,34H,3,14-17,20H2,1-2H3,(H,31,33)
• InChIKey: QCYGIVMRKJMRAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(4-ethylbenzyl)-4-hydroxy-4-piperidinyl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.456375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8096582
• LogD (pH = 7.4): 3.507406
• Log P: 4.852272
• 摩尔折射率: 143.1847 cm^3
• 极化性: 55.52118 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 4.52
• LOG S: -6.44
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5