(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 826969
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(cc(n1)C)NC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CNc1cc(C)nc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3/c1-11-7-17(19-2)21-18(20-11)22-6-5-13(14(23)9-22)12-3-4-15-16(8-12)25-10-24-15/h3-4,7-8,13-14,23H,5-6,9-10H2,1-2H3,(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: FLFHMGYHBYHARJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.451918
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.15825288
• LogD (pH = 7.4): 1.4204907
• Log P: 1.932644
• 摩尔折射率: 96.0327 cm^3
• 极化性: 35.52324 Å^3
• 极化表面积: 79.74 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: 2
• Log P: 3.43
• LOG S: -4.63
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 3