2-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 847239
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H25N3O3/c1-19(2)9-13-8-14(12-21)11-20(10-13)17(23)16(22)18-15-6-4-3-5-7-15/h3-7,13-14,21H,8-12H2,1-2H3,(H,18,22)/t13-,14-/m1/s1
• InChIKey: YJBFVNSNGDTXNP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• 别名: 2-[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.272368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.074301
• LogD (pH = 7.4): -1.7860206
• Log P: 0.16645111
• 摩尔折射率: 90.8033 cm^3
• 极化性: 34.415398 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.46
• LOG S: -1.9
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5