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

• ChemBase编号: 716715
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)COc2cc(Cl)ccc2)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)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-19(2)8-13-6-14(11-21)10-20(9-13)17(22)12-23-16-5-3-4-15(18)7-16/h3-5,7,13-14,21H,6,8-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: QQOCJJSSOGRQDC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3472857
• LogD (pH = 7.4): -1.0590649
• Log P: 1.0368266
• 摩尔折射率: 91.498 cm^3
• 极化性: 35.774216 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: 1.26
• LOG S: -2.76
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6