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

• ChemBase编号: 739019
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(Cn4nccc4)cccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H25N3OS/c1-16-8-12-26-21(16)19-7-11-23(15-20(19)25)13-17-5-2-3-6-18(17)14-24-10-4-9-22-24/h2-6,8-10,12,19-20,25H,7,11,13-15H2,1H3/t19-,20-/m1/s1
• InChIKey: FBSVHXGILUCHQT-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7819365
• LogD (pH = 7.4): 2.5028162
• Log P: 3.7675178
• 摩尔折射率: 118.1731 cm^3
• 极化性: 40.87343 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.78
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5