(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methylpyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 737741
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(c2nc(ncc2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ccnc(n1)C
• InChI: InChI=1S/C17H19N3O3/c1-11-18-6-4-17(19-11)20-7-5-13(14(21)9-20)12-2-3-15-16(8-12)23-10-22-15/h2-4,6,8,13-14,21H,5,7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: BHXDQEMBLVVSKO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methylpyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methylpyrimidin-4-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2-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): 1.5115163
• LogD (pH = 7.4): 2.319557
• Log P: 2.3524876
• 摩尔折射率: 85.9258 cm^3
• 极化性: 32.536827 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.6
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2