(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(pyrimidin-2-yl)piperidin-4-ol

• ChemBase编号: 382980
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N1(c2ncccn2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1ncccn1
• InChI: InChI=1S/C13H21N3O2/c1-12(2)9-16(11-14-6-4-7-15-11)8-5-13(12,17)10-18-3/h4,6-7,17H,5,8-10H2,1-3H3/t13-/m1/s1
• InChIKey: BJWFPPMWGFNLDC-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(pyrimidin-2-yl)piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(pyrimidin-2-yl)piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-pyrimidin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0008795
• LogD (pH = 7.4): 1.003065
• Log P: 1.0030932
• 摩尔折射率: 70.5136 cm^3
• 极化性: 26.8476 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.43
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3