(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-methoxypyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 654557
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(c2cc(ncn2)OC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1ncnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O4/c1-22-17-7-16(18-9-19-17)20-5-4-12(13(21)8-20)11-2-3-14-15(6-11)24-10-23-14/h2-3,6-7,9,12-13,21H,4-5,8,10H2,1H3/t12-,13+/m0/s1
• InChIKey: RWUPYRUQKQZSRH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-methoxypyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-methoxypyrimidin-4-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxypyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• LogD (pH = 7.4): 2.0855846
• Log P: 2.0864959
• 摩尔折射率: 88.0781 cm^3
• 极化性: 33.319096 Å^3
• 极化表面积: 76.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.454674
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0195882

Provided by Chembridge

• Log P: 1.82
• LOG S: -3.16
• 极化表面积: 76.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1