2-(3-chloro-4-fluorophenoxy)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 573151
• 分子式: C17H24ClFN2O3
• 平均质量: 358.8354632
• 单一同位素质量: 358.14594854
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)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)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H24ClFN2O3/c1-20(2)7-12-5-13(10-22)9-21(8-12)17(23)11-24-14-3-4-16(19)15(18)6-14/h3-4,6,12-13,22H,5,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: DOHRBRJSGPWBGJ-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.204584
• LogD (pH = 7.4): -0.9163629
• Log P: 1.1795285
• 摩尔折射率: 91.7144 cm^3
• 极化性: 35.522797 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: 1.49
• LOG S: -3.09
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6