(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 434465
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(c2cc(ncn2)NCCO)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: OCCNc1ncnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c23-6-4-19-17-8-18(21-10-20-17)22-5-3-13(14(24)9-22)12-1-2-15-16(7-12)26-11-25-15/h1-2,7-8,10,13-14,23-24H,3-6,9,11H2,(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: ZTOIMZWESYOZSA-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423687
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.37674356
• LogD (pH = 7.4): 0.8777255
• Log P: 1.0268433
• 摩尔折射率: 98.101 cm^3
• 极化性: 36.247105 Å^3
• 极化表面积: 99.97 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: 3
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 5