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

• ChemBase编号: 406426
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: N1(C(=O)COCCOC)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCOCC(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H23FN2O3/c1-21-9-10-22-13-16(20)19-7-5-18(6-8-19)12-14-3-2-4-15(17)11-14/h2-4,11H,5-10,12-13H2,1H3
• InChIKey: RFOLUTJWFWJHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(2-methoxyethoxy)ethanone
• 别名: 1-(3-fluorobenzyl)-4-[(2-methoxyethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.79614
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.119043894
• LogD (pH = 7.4): 0.8827655
• Log P: 0.9102614
• 摩尔折射率: 82.6353 cm^3
• 极化性: 31.825897 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.17
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7