4-[3-(4-fluorophenoxy)propyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 501224
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)CN(CC1)CCCOc1ccc(F)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-25-19-5-2-4-17(14-19)23-12-11-22(15-20(23)24)10-3-13-26-18-8-6-16(21)7-9-18/h2,4-9,14H,3,10-13,15H2,1H3
• InChIKey: PEJWXZDYEYIDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenoxy)propyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(4-fluorophenoxy)propyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[3-(4-fluorophenoxy)propyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.537275
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9304417
• LogD (pH = 7.4): 2.4701557
• Log P: 2.4840357
• 摩尔折射率: 97.5941 cm^3
• 极化性: 37.66643 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: 3.49
• LOG S: -4.79
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7