N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(6-hydroxy-6-methylheptan-2-yl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 333923
• 分子式: C29H42FN3O2
• 平均质量: 483.6610832
• 单一同位素质量: 483.32610582
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1cccc(c1)F)CCCC(O)(C)C
• InChI: InChI=1S/C29H42FN3O2/c1-22(6-5-16-29(2,3)35)32-26-14-18-33(19-15-26)27-11-9-24(10-12-27)21-28(34)31-17-13-23-7-4-8-25(30)20-23/h4,7-12,20,22,26,32,35H,5-6,13-19,21H2,1-3H3,(H,31,34)
• InChIKey: IVGCLBWLLANCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(6-hydroxy-6-methylheptan-2-yl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(6-hydroxy-6-methylheptan-2-yl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(5-hydroxy-1,5-dimethylhexyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.192447
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1343637
• LogD (pH = 7.4): 1.4352039
• Log P: 4.380882
• 摩尔折射率: 142.1326 cm^3
• 极化性: 54.641304 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.59
• LOG S: -6.81
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 12