(3S,4R)-4-(3-methylthiophen-2-yl)-1-{[4-(pyrimidin-5-yl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 619694
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1([C@H]2[C@@H](CN(CC2)Cc2ccc(c3cncnc3)cc2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C21H23N3OS/c1-15-7-9-26-21(15)19-6-8-24(13-20(19)25)12-16-2-4-17(5-3-16)18-10-22-14-23-11-18/h2-5,7,9-11,14,19-20,25H,6,8,12-13H2,1H3/t19-,20-/m1/s1
• InChIKey: MSNDWTLNDUADTI-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[4-(pyrimidin-5-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[4-(pyrimidin-5-yl)phenyl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(4-pyrimidin-5-ylbenzyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3389395
• LogD (pH = 7.4): 2.0544543
• Log P: 3.3388996
• 摩尔折射率: 106.4576 cm^3
• 极化性: 41.88998 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: 3.0
• LOG S: -3.42
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4