(3R,4R)-4-cyclobutyl-3-methyl-1-(thiophene-2-carbonyl)piperidin-4-ol

• ChemBase编号: 843842
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: N1(C(=O)c2sccc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1cccs1
• InChI: InChI=1S/C15H21NO2S/c1-11-10-16(14(17)13-6-3-9-19-13)8-7-15(11,18)12-4-2-5-12/h3,6,9,11-12,18H,2,4-5,7-8,10H2,1H3/t11-,15+/m1/s1
• InChIKey: RQFXYCCBZOEKSP-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-(thiophene-2-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-(thiophene-2-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(2-thienylcarbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1304173
• LogD (pH = 7.4): 2.1304173
• Log P: 2.1304173
• 摩尔折射率: 76.393 cm^3
• 极化性: 29.42338 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.18
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2