(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 571861
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: c1(N2C[C@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)O)c2c(ncn1)[nH]cc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H25FN6O/c22-16-3-1-2-4-17(16)26-9-11-27(12-10-26)18-6-8-28(13-19(18)29)21-15-5-7-23-20(15)24-14-25-21/h1-5,7,14,18-19,29H,6,8-13H2,(H,23,24,25)/t18-,19-/m1/s1
• InChIKey: BKOUBDXCPGLHNH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.472678
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.86014193
• LogD (pH = 7.4): 1.9358745
• Log P: 2.435914
• 摩尔折射率: 111.8167 cm^3
• 极化性: 41.88124 Å^3
• 极化表面积: 71.52 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: 2
• Log P: 1.86
• LOG S: -2.67
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 3