(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 625613
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)nc(nc(n2nccc2)c1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O3/c1-13-22-19(10-20(23-13)25-7-2-6-21-25)24-8-5-15(16(26)11-24)14-3-4-17-18(9-14)28-12-27-17/h2-4,6-7,9-10,15-16,26H,5,8,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: ZIONXMAFTCNAFZ-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-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.454675
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7989913
• LogD (pH = 7.4): 2.9000485
• Log P: 2.9731655
• 摩尔折射率: 104.601 cm^3
• 极化性: 38.95623 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.92
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3