4-[(3-fluorophenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 433990
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCCOCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCOCCC1
• InChI: InChI=1S/C18H24FN3O3/c19-15-4-1-3-14(11-15)13-22-7-5-20-18(24)16(22)12-17(23)21-6-2-9-25-10-8-21/h1,3-4,11,16H,2,5-10,12-13H2,(H,20,24)
• InChIKey: JVVPBZRMNSUBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.498887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3167287
• LogD (pH = 7.4): 0.17743866
• Log P: 0.18935747
• 摩尔折射率: 91.7364 cm^3
• 极化性: 35.31682 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4