(3R,4S)-3,4-dimethyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 737723
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(nc(cc1c1ccccc1)C)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1nc(CN2CC[C@]([C@@H](C2)C)(C)O)nc(c1)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-14-12-22(10-9-19(14,3)23)13-18-20-15(2)11-17(21-18)16-7-5-4-6-8-16/h4-8,11,14,23H,9-10,12-13H2,1-3H3/t14-,19+/m1/s1
• InChIKey: ABTUWBOPXNTJSK-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.44786 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
• Acid pKa: 14.718032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2823901
• LogD (pH = 7.4): 2.5555382
• Log P: 2.6676955
• 摩尔折射率: 92.9103 cm^3

Provided by Chembridge

• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.81