(3R,4R)-4-ethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 364113
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-3-18(25)7-10-22(12-15(18)23)16(24)14-11-19-17(20-13(14)2)21-8-5-4-6-9-21/h11,15,23,25H,3-10,12H2,1-2H3/t15-,18-/m1/s1
• InChIKey: LWSAXVARYIXERT-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.54633147
• LogD (pH = 7.4): 0.54714715
• Log P: 0.54715806
• 摩尔折射率: 96.6858 cm^3
• 极化性: 36.20345 Å^3
• 极化表面积: 89.79 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.77
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3