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

• ChemBase编号: 656916
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCC1)O)C)c1c(ccs1)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H23NO2S/c1-11-6-9-20-14(11)15(18)17-8-7-16(19,12(2)10-17)13-4-3-5-13/h6,9,12-13,19H,3-5,7-8,10H2,1-2H3/t12-,16+/m1/s1
• InChIKey: FDWQRSJLRLETPS-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-(3-methylthiophene-2-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-(3-methylthiophene-2-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[(3-methyl-2-thienyl)carbonyl]-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): 2.643839
• LogD (pH = 7.4): 2.6438386
• Log P: 2.643839
• 摩尔折射率: 81.4342 cm^3
• 极化性: 31.177355 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: 2.73
• LOG S: -3.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2