(3S,4S)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 770881
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN4O2/c1-12(2)9-15-10-17(24-20(22)23-15)19(27)25-8-7-16(18(26)11-25)13-3-5-14(21)6-4-13/h3-6,10,12,16,18,26H,7-9,11H2,1-2H3,(H2,22,23,24)/t16-,18+/m0/s1
• InChIKey: WMHNFWPLXQSDBO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(4-fluorophenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5632973
• LogD (pH = 7.4): 2.563866
• Log P: 2.5638733
• 摩尔折射率: 102.523 cm^3
• 极化性: 38.193108 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.92
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4