N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 442974
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)CC1N(C)CCNC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O3/c1-21-10-8-20-18(24)16(21)12-17(23)22(9-3-11-25-2)13-14-4-6-15(19)7-5-14/h4-7,16H,3,8-13H2,1-2H3,(H,20,24)
• InChIKey: TVIHXKNQTMYLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.678977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6541669
• LogD (pH = 7.4): 0.31238556
• Log P: 0.36088243
• 摩尔折射率: 93.7054 cm^3
• 极化性: 36.032402 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8