N-[2-(3-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 757785
• 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(Cc3cc(ccc3)C)CC1)O)cc2)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C30H31FN2O3/c1-21-4-2-6-23(16-21)20-33-14-11-30(35,12-15-33)25-8-9-27-24(18-25)19-28(36-27)29(34)32-13-10-22-5-3-7-26(31)17-22/h2-9,16-19,35H,10-15,20H2,1H3,(H,32,34)
• InChIKey: PMUQEPOSEDUQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-5-[4-hydroxy-1-(3-methylbenzyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.813964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.589164
• LogD (pH = 7.4): 3.2485578
• Log P: 4.7036424
• 摩尔折射率: 140.1461 cm^3
• 极化性: 54.29204 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: -7.67
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7