2-(3,4-dimethylphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethan-1-one

• ChemBase编号: 399194
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)C)C[C@H](C[C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H34N2O3/c1-16-5-6-18(9-17(16)2)11-21(25)23-13-19(10-20(14-23)15-24)12-22(3)7-8-26-4/h5-6,9,19-20,24H,7-8,10-15H2,1-4H3/t19-,20-/m1/s1
• InChIKey: OTDSPRFGFGIFMN-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethylphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethanone
• 别名: ((3R*,5R*)-1-[(3,4-dimethylphenyl)acetyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5602686
• LogD (pH = 7.4): -0.072829224
• Log P: 1.7300855
• 摩尔折射率: 106.5789 cm^3
• 极化性: 41.112232 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8