(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 672033
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H21N3O2S/c1-10-6-8-23-16(10)12-5-7-20(9-14(12)21)17(22)15-11-3-2-4-13(11)18-19-15/h6,8,12,14,21H,2-5,7,9H2,1H3,(H,18,19)/t12-,14-/m1/s1
• InChIKey: LULPCUFTLNWTDK-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.797901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.43359
• LogD (pH = 7.4): 2.4335935
• Log P: 2.4335938
• 摩尔折射率: 91.2143 cm^3
• 极化性: 33.76393 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.44
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2