1-(2-amino-9H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 749917
• 分子式: C17H17F3N6O
• 平均质量: 378.3516896
• 单一同位素质量: 378.14159385
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Nc1nc(N2CCC(CC2)(O)c2cccc(c2)C(F)(F)F)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H17F3N6O/c18-17(19,20)11-3-1-2-10(8-11)16(27)4-6-26(7-5-16)14-12-13(23-9-22-12)24-15(21)25-14/h1-3,8-9,27H,4-7H2,(H3,21,22,23,24,25)
• InChIKey: NDUVVXUSKRRWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-9H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2-amino-9H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-amino-9H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.705782
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.0996373
• LogD (pH = 7.4): 2.0980315
• Log P: 2.099967
• 摩尔折射率: 95.1741 cm^3
• 极化性: 34.29793 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.26
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3