(1-{4-[4-({[4-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-yl)methanol

• ChemBase编号: 604279
• 分子式: C26H32F3N3O3
• 平均质量: 491.5457896
• 单一同位素质量: 491.23957656
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4ccc(OC(F)(F)F)cc4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C26H32F3N3O3/c27-26(28,29)35-24-9-3-19(4-10-24)16-30-22-11-14-31(15-12-22)23-7-5-21(6-8-23)25(34)32-13-1-2-20(17-32)18-33/h3-10,20,22,30,33H,1-2,11-18H2
• InChIKey: HWHINRSGBIDJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[4-({[4-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{4-[4-({[4-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-yl)methanol
• 别名: {1-[4-(4-{[4-(trifluoromethoxy)benzyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8121664
• LogD (pH = 7.4): 1.8294667
• Log P: 3.998842
• 摩尔折射率: 125.6412 cm^3
• 极化性: 48.393158 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 3.22
• LOG S: -6.15
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7