2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 751613
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(N1CCN(Cc2cc(O)ccc2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C21H26FN3O2/c1-23(2)20(17-6-4-7-18(22)14-17)21(27)25-11-9-24(10-12-25)15-16-5-3-8-19(26)13-16/h3-8,13-14,20,26H,9-12,15H2,1-2H3
• InChIKey: NFMFOCAAUYFCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 3-({4-[(dimethylamino)(3-fluorophenyl)acetyl]-1-piperazinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.418124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52248734
• LogD (pH = 7.4): 2.4870243
• Log P: 2.655721
• 摩尔折射率: 104.9062 cm^3
• 极化性: 40.276844 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.51
• LOG S: -3.47
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5