(3S,4R)-3-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-4-methylpiperidin-4-ol

• ChemBase编号: 347999
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H25N3O/c1-14-11-15(2)21-18(20-14)22-10-9-19(3,23)17(13-22)12-16-7-5-4-6-8-16/h4-8,11,17,23H,9-10,12-13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: UCKVYLGGPJAFMC-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-(4,6-dimethyl-2-pyrimidinyl)-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6391647
• LogD (pH = 7.4): 2.7539537
• Log P: 2.7556381
• 摩尔折射率: 93.7548 cm^3
• 极化性: 35.50773 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.02
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3