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

• ChemBase编号: 848882
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: n1c(N2CC([C@](CC2)(O)COC)(C)C)ccnc1SC
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1ccnc(n1)SC
• InChI: InChI=1S/C14H23N3O2S/c1-13(2)9-17(8-6-14(13,18)10-19-3)11-5-7-15-12(16-11)20-4/h5,7,18H,6,8-10H2,1-4H3/t14-/m1/s1
• InChIKey: MSQZIDNPNBSRKZ-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.03
• 极化表面积: 58.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.546895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9173963
• LogD (pH = 7.4): 2.2199445
• Log P: 2.2257679
• 摩尔折射率: 83.586 cm^3
• 极化性: 31.760208 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4