N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide

• ChemBase编号: 360632
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C25H31FN2O3/c1-25(2,30)14-10-22-8-9-23(31-22)24(29)27(3)18-20-12-16-28(17-13-20)15-11-19-4-6-21(26)7-5-19/h4-9,20,30H,11-13,15-18H2,1-3H3
• InChIKey: SSIFCIKOYIPXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-5-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12589125
• LogD (pH = 7.4): 1.7439952
• Log P: 3.2983751
• 摩尔折射率: 118.5561 cm^3
• 极化性: 45.311203 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.4
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 8