4-(4-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 467929
• 分子式: C28H37FN2O
• 平均质量: 436.6045832
• 单一同位素质量: 436.28899203
• SMILES: C(#Cc1ccc(CN(CC2CN(CCc3cc(F)ccc3)CCC2)CC)cc1)C(O)(C)C
• Canonical SMILES: CCN(Cc1ccc(cc1)C#CC(O)(C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C28H37FN2O/c1-4-30(20-25-12-10-23(11-13-25)14-16-28(2,3)32)21-26-8-6-17-31(22-26)18-15-24-7-5-9-27(29)19-24/h5,7,9-13,19,26,32H,4,6,8,15,17-18,20-22H2,1-3H3
• InChIKey: ZHNUEGQYVHAZLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 130.6084 cm^3
• 极化性: 50.81259 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 13.716055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08539641
• LogD (pH = 7.4): 2.5596652
• Log P: 5.359896

Provided by Chembridge

• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.13