3-(4-fluorophenoxy)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine

• ChemBase编号: 672394
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c12c(N3CC(Oc4ccc(F)cc4)CCC3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCCC(C2)Oc2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H22FN5O2/c1-24-18-16(10-21-24)19(23-17(22-18)12-26-2)25-9-3-4-15(11-25)27-14-7-5-13(20)6-8-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: VVXDMVIOGRHVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxy)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine
• IUPAC传统名: 3-(4-fluorophenoxy)-1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidine
• 别名: 4-[3-(4-fluorophenoxy)-1-piperidinyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1265209
• LogD (pH = 7.4): 3.1272457
• Log P: 3.127255
• 摩尔折射率: 111.7057 cm^3
• 极化性: 37.904938 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 1.46
• LOG S: -3.15
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5