(3R,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 422307
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(c2cc(ncn2)COC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COCc1ncnc(c1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H27N3O3/c1-13-10-20(16-9-15(11-22-2)18-12-19-16)6-5-17(13,21)14-3-7-23-8-4-14/h9,12-14,21H,3-8,10-11H2,1-2H3/t13-,17+/m1/s1
• InChIKey: VNPUZHMUADMNPJ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[6-(methoxymethyl)-4-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.839842
• LogD (pH = 7.4): 0.8522634
• Log P: 0.8524242
• 摩尔折射率: 89.8331 cm^3
• 极化性: 34.1771 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.87
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4