(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-ol

• ChemBase编号: 633506
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O4/c1-2-20-19-21-8-13(9-22-19)18(25)23-6-5-14(15(24)10-23)12-3-4-16-17(7-12)27-11-26-16/h3-4,7-9,14-15,24H,2,5-6,10-11H2,1H3,(H,20,21,22)/t14-,15+/m0/s1
• InChIKey: GEJLJOYQYVUSNL-LSDHHAIUSA-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)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.410645
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7534856
• LogD (pH = 7.4): 0.7535716
• Log P: 0.75357276
• 摩尔折射率: 100.3195 cm^3
• 极化性: 37.411648 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.9
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 4