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

• ChemBase编号: 581248
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H25N3OS/c1-12-6-8-23-18(12)15-5-7-21(11-16(15)22)10-14-9-19-20(2)17(14)13-3-4-13/h6,8-9,13,15-16,22H,3-5,7,10-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GVIHJCKVOJXURW-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.011010405
• LogD (pH = 7.4): 1.7850676
• Log P: 2.6663754
• 摩尔折射率: 105.9036 cm^3
• 极化性: 36.000072 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: 2.58
• LOG S: -2.81
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4