methyl (2R,4S)-4-hydroxy-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 415894
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1nc(ncc1)C(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)14-16-6-4-11(17-14)9-18-7-5-12(19)8-13(18)15(20)21-3/h4,6,10,12-13,19H,5,7-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: SBRWUHPRDXSRAJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(2-isopropylpyrimidin-4-yl)methyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(2-isopropylpyrimidin-4-yl)methyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9026799
• LogD (pH = 7.4): 0.9568353
• Log P: 0.9575713
• 摩尔折射率: 78.8919 cm^3
• 极化性: 30.920015 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.34
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5