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

• ChemBase编号: 562153
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1([C@H]2[C@@H](CN(Cc3n[nH]c(c3)CC(C)C)CC2)O)c(ccs1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C)C
• InChI: InChI=1S/C18H27N3OS/c1-12(2)8-14-9-15(20-19-14)10-21-6-4-16(17(22)11-21)18-13(3)5-7-23-18/h5,7,9,12,16-17,22H,4,6,8,10-11H2,1-3H3,(H,19,20)/t16-,17-/m1/s1
• InChIKey: DGNCPGQORBXLRI-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8585503
• LogD (pH = 7.4): 3.2813778
• Log P: 3.4545121
• 摩尔折射率: 96.6456 cm^3
• 极化性: 36.807602 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 3.62
• LOG S: -3.72
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5