1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 611824
• 分子式: C13H26N2O3
• 平均质量: 258.35714
• 单一同位素质量: 258.1943427
• SMILES: N1(C(=O)CN(CCOC)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COCCN(CC(=O)N1CC[C@]([C@@H](C1)C)(C)O)C
• InChI: InChI=1S/C13H26N2O3/c1-11-9-15(6-5-13(11,2)17)12(16)10-14(3)7-8-18-4/h11,17H,5-10H2,1-4H3/t11-,13+/m1/s1
• InChIKey: SOBFFAKWFRTTMY-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: (3R*,4S*)-1-[N-(2-methoxyethyl)-N-methylglycyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3721094
• LogD (pH = 7.4): -0.87679887
• Log P: -0.6604534
• 摩尔折射率: 71.5107 cm^3
• 极化性: 28.005745 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5