N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 864572
• 分子式: C30H31FN2O3
• 平均质量: 486.5771432
• 单一同位素质量: 486.23187108
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)C)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C30H31FN2O3/c1-21-6-8-22(9-7-21)20-33-16-13-30(35,14-17-33)25-10-11-27-24(18-25)19-28(36-27)29(34)32-15-12-23-4-2-3-5-26(23)31/h2-11,18-19,35H,12-17,20H2,1H3,(H,32,34)
• InChIKey: IAXOYVASDOYBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(4-methylbenzyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.813957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6526579
• LogD (pH = 7.4): 3.3465626
• Log P: 4.7036424
• 摩尔折射率: 140.1461 cm^3
• 极化性: 54.291916 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 4.95
• LOG S: -7.55
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7