1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 472413
• 分子式: C15H25NO2
• 平均质量: 251.3645
• 单一同位素质量: 251.18852905
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: CC(=CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)C
• InChI: InChI=1S/C15H25NO2/c1-11(2)9-14(17)16-8-7-15(18,12(3)10-16)13-5-4-6-13/h9,12-13,18H,4-8,10H2,1-3H3/t12-,15+/m1/s1
• InChIKey: DTTCBPLBFSMFJA-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(3-methyl-2-butenoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7496495
• LogD (pH = 7.4): 1.7496508
• Log P: 1.7496508
• 摩尔折射率: 73.4358 cm^3
• 极化性: 28.483974 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: 2.2
• LOG S: -2.91
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2