(3S,4S)-1-[(2-ethylpyrimidin-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 508518
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O/c1-2-22-23-11-9-19(24-22)14-25-12-10-20(21(26)15-25)18-8-7-16-5-3-4-6-17(16)13-18/h3-9,11,13,20-21,26H,2,10,12,14-15H2,1H3/t20-,21+/m0/s1
• InChIKey: IJPZLADMZLWZJA-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-ethylpyrimidin-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-ethylpyrimidin-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.464081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8520589
• LogD (pH = 7.4): 3.3563092
• Log P: 3.5775409
• 摩尔折射率: 104.5144 cm^3
• 极化性: 41.686245 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.48
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4