(3S,4S)-4-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidine-3,4-diol

• ChemBase编号: 705910
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(nc(cc1c1ccccc1)C)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Cc1nc(CN2CC[C@]([C@H](C2)O)(C)O)nc(c1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-13-10-15(14-6-4-3-5-7-14)20-17(19-13)12-21-9-8-18(2,23)16(22)11-21/h3-7,10,16,22-23H,8-9,11-12H2,1-2H3/t16-,18-/m0/s1
• InChIKey: RZMKJUQGSYVPAB-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73870033
• LogD (pH = 7.4): 1.457741
• Log P: 1.4818828
• 摩尔折射率: 89.591 cm^3
• 极化性: 36.189533 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 1.84
• LOG S: -2.05
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3