N-[2-(4-fluorophenyl)-1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 409963
• 分子式: C29H37FN2O3
• 平均质量: 480.6140832
• 单一同位素质量: 480.27882127
• SMILES: N(C(C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)Cc1ccc(F)cc1)(C(=O)COC)C
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C29H37FN2O3/c1-29(2,34)16-13-22-5-7-24(8-6-22)20-32-17-14-25(15-18-32)27(31(3)28(33)21-35-4)19-23-9-11-26(30)12-10-23/h5-12,25,27,34H,14-15,17-21H2,1-4H3
• InChIKey: QSVSPCPHISYYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0774426
• LogD (pH = 7.4): 2.7941759
• Log P: 4.0740714
• 摩尔折射率: 136.3534 cm^3
• 极化性: 53.08402 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9