(4S)-4-(methoxymethyl)-1-(6-methoxypyrimidin-4-yl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 490500
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: N1(c2cc(ncn2)OC)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1ncnc(c1)OC
• InChI: InChI=1S/C14H23N3O3/c1-13(2)8-17(6-5-14(13,18)9-19-3)11-7-12(20-4)16-10-15-11/h7,10,18H,5-6,8-9H2,1-4H3/t14-/m1/s1
• InChIKey: GAMFSHHLPOWGEX-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-1-(6-methoxypyrimidin-4-yl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-1-(6-methoxypyrimidin-4-yl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-1-(6-methoxypyrimidin-4-yl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2861165
• LogD (pH = 7.4): 1.3546022
• Log P: 1.355551
• 摩尔折射率: 77.6578 cm^3
• 极化性: 29.383127 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: 1.4
• LOG S: -2.45
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4