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

• ChemBase编号: 371835
• 分子式: C16H22ClN3OS
• 平均质量: 339.88338
• 单一同位素质量: 339.11721102
• SMILES: c1(c(n(nc1C)C)Cl)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H22ClN3OS/c1-10-5-7-22-15(10)12-4-6-20(9-14(12)21)8-13-11(2)18-19(3)16(13)17/h5,7,12,14,21H,4,6,8-9H2,1-3H3/t12-,14-/m1/s1
• InChIKey: NTDUGMXGHBMJJN-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61717147
• LogD (pH = 7.4): 2.2020378
• Log P: 2.4934702
• 摩尔折射率: 102.9579 cm^3
• 极化性: 34.97835 Å^3
• 极化表面积: 41.29 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: 3.06
• LOG S: -3.28
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3