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

• ChemBase编号: 598032
• 分子式: C27H38FN3O2
• 平均质量: 455.6079232
• 单一同位素质量: 455.29480569
• SMILES: N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)F)CCCC(O)(C)C
• InChI: InChI=1S/C27H38FN3O2/c1-20(6-5-15-27(2,3)33)29-24-13-16-31(17-14-24)25-11-9-23(10-12-25)30-26(32)19-21-7-4-8-22(28)18-21/h4,7-12,18,20,24,29,33H,5-6,13-17,19H2,1-3H3,(H,30,32)
• InChIKey: HQYWXOODBZFDLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492911
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1430261
• LogD (pH = 7.4): 1.4396918
• Log P: 4.385316
• 摩尔折射率: 134.3234 cm^3
• 极化性: 50.945225 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.5
• LOG S: -6.72
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 10