1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenoxy)ethan-1-one

• ChemBase编号: 522247
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)COc2cc(ccc2)C)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)COc1cccc(c1)C
• InChI: InChI=1S/C18H28N2O3/c1-14-5-4-6-17(7-14)23-13-18(22)20-10-15(9-19(2)3)8-16(11-20)12-21/h4-7,15-16,21H,8-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HBPRVJATOLFIDF-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4379091
• LogD (pH = 7.4): -1.1496881
• Log P: 0.9462033
• 摩尔折射率: 91.7344 cm^3
• 极化性: 35.65173 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 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: -2.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6