(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 761475
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(c(nc1N(C)C)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12-13(2)21-20(23(3)4)22-19(12)24-8-7-15(16(25)10-24)14-5-6-17-18(9-14)27-11-26-17/h5-6,9,15-16,25H,7-8,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: TUSGPLSATLFVSE-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-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.454661
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4323281
• LogD (pH = 7.4): 2.7590911
• Log P: 3.081331
• 摩尔折射率: 105.3087 cm^3
• 极化性: 39.11947 Å^3
• 极化表面积: 70.95 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.75
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 3