1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one

• ChemBase编号: 533880
• 分子式: C13H25NO3
• 平均质量: 243.3425
• 单一同位素质量: 243.18344367
• SMILES: N1(C(=O)C(COC)(C)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COCC(C(=O)N1CC[C@]([C@@H](C1)C)(C)O)(C)C
• InChI: InChI=1S/C13H25NO3/c1-10-8-14(7-6-13(10,4)16)11(15)12(2,3)9-17-5/h10,16H,6-9H2,1-5H3/t10-,13+/m1/s1
• InChIKey: PXVPVYMQKUIWMR-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
• 别名: (3R*,4S*)-1-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6569145
• LogD (pH = 7.4): 0.65691537
• Log P: 0.6569154
• 摩尔折射率: 67.2665 cm^3
• 极化性: 26.476643 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.79
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3