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

• ChemBase编号: 730529
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)C)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C30H33N3O3/c1-22-6-8-23(9-7-22)21-33-17-13-30(35,14-18-33)25-10-11-27-24(19-25)20-28(36-27)29(34)32(2)16-12-26-5-3-4-15-31-26/h3-11,15,19-20,35H,12-14,16-18,21H2,1-2H3
• InChIKey: WDCNRFHTVNXCCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5018597
• LogD (pH = 7.4): 2.2391763
• Log P: 3.5967677
• 摩尔折射率: 142.0917 cm^3
• 极化性: 55.60508 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 3.06
• LOG S: -6.11
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7