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

• ChemBase编号: 540532
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(C(=O)C(OC)CC)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)Cc1cccc(c1)F)OC
• InChI: InChI=1S/C16H23FN2O2/c1-3-15(21-2)16(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,11,15H,3,7-10,12H2,1-2H3
• InChIKey: BRLPXPGWINUSCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3049469
• LogD (pH = 7.4): 2.024347
• Log P: 2.0485234
• 摩尔折射率: 80.6097 cm^3
• 极化性: 31.105703 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.72
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5