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

• ChemBase编号: 701741
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n1(c(ccn1)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H23N3OS/c1-15-9-12-25-20(15)18-8-11-22(14-19(18)24)13-17-7-10-21-23(17)16-5-3-2-4-6-16/h2-7,9-10,12,18-19,24H,8,11,13-14H2,1H3/t18-,19-/m1/s1
• InChIKey: GINUIWUNJHVMFD-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3700507
• LogD (pH = 7.4): 3.0944977
• Log P: 3.6210043
• 摩尔折射率: 102.8963 cm^3
• 极化性: 39.79348 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.86
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4