(3S,4R)-4-(3-methylthiophen-2-yl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 417309
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C20H21N3O2S/c1-14-8-12-26-19(14)16-7-11-22(13-18(16)24)20(25)15-5-2-3-6-17(15)23-10-4-9-21-23/h2-6,8-10,12,16,18,24H,7,11,13H2,1H3/t16-,18-/m1/s1
• InChIKey: YRFAGYPBHBJVKA-SJLPKXTDSA-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-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[2-(pyrazol-1-yl)benzoyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0575426
• LogD (pH = 7.4): 3.057598
• Log P: 3.0575988
• 摩尔折射率: 103.3479 cm^3
• 极化性: 39.34363 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.38
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3