N-(4-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}phenyl)-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 550530
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC1CCN(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C30H39N3O3/c1-36-27-8-2-20(3-9-27)16-28(34)31-24-4-6-26(7-5-24)33-12-10-25(11-13-33)32-29-22-14-21-15-23(29)19-30(35,17-21)18-22/h2-9,21-23,25,29,32,35H,10-19H2,1H3,(H,31,34)
• InChIKey: HYIAPWHCNRAEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}phenyl)-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-(4-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}phenyl)-2-(4-methoxyphenyl)acetamide
• 别名: N-(4-{4-[(5-hydroxy-2-adamantyl)amino]-1-piperidinyl}phenyl)-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.678164
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.25651878
• LogD (pH = 7.4): 0.51687646
• Log P: 3.5000222
• 摩尔折射率: 143.8234 cm^3
• 极化性: 55.31329 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 2.71
• LOG S: -6.18
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6