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

• ChemBase编号: 529384
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(CC1)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C20H24N4O2/c1-13-18-19(21-14(2)22-20(18)26-23-13)24-10-8-16(9-11-24)17(25)12-15-6-4-3-5-7-15/h3-7,16-17,25H,8-12H2,1-2H3
• InChIKey: CYZHFFQFBVGWPV-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)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-[1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.8344755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.327004
• LogD (pH = 7.4): 3.3271194
• Log P: 3.327121
• 摩尔折射率: 101.9827 cm^3
• 极化性: 38.34877 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.84
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4