(4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 856989
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(ncc(CN2CC([C@](CC2)(O)COC)(C)C)cn1)N(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H28N4O2/c1-15(2)11-20(7-6-16(15,21)12-22-5)10-13-8-17-14(18-9-13)19(3)4/h8-9,21H,6-7,10-12H2,1-5H3/t16-/m1/s1
• InChIKey: ISWQGBZEEJUZJX-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2467686
• LogD (pH = 7.4): 0.4614853
• Log P: 0.94449
• 摩尔折射率: 89.0563 cm^3
• 极化性: 33.88649 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.11
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5