(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 676680
• 分子式: C19H25FN6O
• 平均质量: 372.4398032
• 单一同位素质量: 372.20738767
• SMILES: c1(nc(ccn1)N)N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: Nc1ccnc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H25FN6O/c20-14-3-1-2-4-15(14)24-9-11-25(12-10-24)16-6-8-26(13-17(16)27)19-22-7-5-18(21)23-19/h1-5,7,16-17,27H,6,8-13H2,(H2,21,22,23)/t16-,17-/m1/s1
• InChIKey: MLCKVAZUCICEEZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-amino-2-pyrimidinyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204439
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0365013
• LogD (pH = 7.4): 1.4242289
• Log P: 1.81955
• 摩尔折射率: 105.424 cm^3
• 极化性: 38.49848 Å^3
• 极化表面积: 81.75 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: 2.62
• LOG S: -3.15
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3