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

• ChemBase编号: 517175
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-12(2)20-21-13(3)8-19(22-20)23-7-6-15(16(24)10-23)14-4-5-17-18(9-14)26-11-25-17/h4-5,8-9,12,15-16,24H,6-7,10-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: UHVGMXMRAUMQAZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5803213
• LogD (pH = 7.4): 3.668601
• Log P: 3.738847
• 摩尔折射率: 99.7187 cm^3
• 极化性: 37.970425 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: 2.64
• LOG S: -4.05
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3