(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 425405
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O3S/c1-24-17-18-6-4-16(19-17)20-7-5-12(13(21)9-20)11-2-3-14-15(8-11)23-10-22-14/h2-4,6,8,12-13,21H,5,7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: PZNWJJPEVMXIBM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[2-(methylthio)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.454675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6564631
• LogD (pH = 7.4): 2.951108
• Log P: 2.9567127
• 摩尔折射率: 94.0063 cm^3
• 极化性: 35.691757 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.73
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3