1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 439142
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C22H29N3O3/c1-15-19(16(2)24-21(27)23-15)9-10-20(26)25-12-11-22(3,28)18(14-25)13-17-7-5-4-6-8-17/h4-8,18,28H,9-14H2,1-3H3,(H,23,24,27)/t18-,22+/m0/s1
• InChIKey: AJBXAIARCFLDPK-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.345905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0667484
• LogD (pH = 7.4): 2.0667548
• Log P: 2.0667555
• 摩尔折射率: 108.8313 cm^3
• 极化性: 41.788544 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.84
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5