1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-3-phenylpropan-1-ol

• ChemBase编号: 778759
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(CC1)C(CCc1ccccc1)O)C
• InChI: InChI=1S/C21H26N4O2/c1-14-19-20(22-15(2)23-21(19)27-24-14)25-12-10-17(11-13-25)18(26)9-8-16-6-4-3-5-7-16/h3-7,17-18,26H,8-13H2,1-2H3
• InChIKey: AYXRCPOOINKAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-3-phenylpropan-1-ol
• IUPAC传统名: 1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-3-phenylpropan-1-ol
• 别名: 1-[1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-4-piperidinyl]-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7472432
• LogD (pH = 7.4): 3.7473586
• Log P: 3.7473602
• 摩尔折射率: 106.5837 cm^3
• 极化性: 40.190994 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5