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

• ChemBase编号: 389111
• 分子式: C25H30F3N3O3
• 平均质量: 477.5192096
• 单一同位素质量: 477.2239265
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4cc(OC(F)(F)F)ccc4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C25H30F3N3O3/c26-25(27,28)34-23-5-1-3-18(15-23)16-29-20-10-13-30(14-11-20)21-8-6-19(7-9-21)24(33)31-12-2-4-22(32)17-31/h1,3,5-9,15,20,22,29,32H,2,4,10-14,16-17H2
• InChIKey: DTALSTLMTILBNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7754479
• LogD (pH = 7.4): 1.8419315
• Log P: 3.9540875
• 摩尔折射率: 120.7012 cm^3
• 极化性: 46.56601 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.9
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6