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

• ChemBase编号: 519148
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-12(2)20-22-9-16(13(3)23-20)21(26)24-7-6-15(17(25)10-24)14-4-5-18-19(8-14)28-11-27-18/h4-5,8-9,12,15,17,25H,6-7,10-11H2,1-3H3/t15-,17+/m0/s1
• InChIKey: UOSIQAHQGZDCMC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1588004
• LogD (pH = 7.4): 2.1589127
• Log P: 2.158914
• 摩尔折射率: 103.8484 cm^3
• 极化性: 39.774006 Å^3
• 极化表面积: 84.78 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: 1.73
• LOG S: -3.47
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3