(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 732480
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-2-20-19-21-8-13(9-22-19)10-23-6-5-15(16(24)11-23)14-3-4-17-18(7-14)26-12-25-17/h3-4,7-9,15-16,24H,2,5-6,10-12H2,1H3,(H,20,21,22)/t15-,16+/m0/s1
• InChIKey: LXDDRXTUKWYQOT-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.458234
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.739645
• LogD (pH = 7.4): 0.95178825
• Log P: 1.3969771
• 摩尔折射率: 99.9904 cm^3
• 极化性: 37.814964 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -1.67
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 5