N-[(2,4-dimethoxyphenyl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 830773
• 分子式: C22H26FN3O4
• 平均质量: 415.4579432
• 单一同位素质量: 415.19073455
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)OC)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O4/c1-29-18-7-6-16(20(11-18)30-2)13-25-21(27)12-19-22(28)24-8-9-26(19)14-15-4-3-5-17(23)10-15/h3-7,10-11,19H,8-9,12-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: HENIRXVSGLYMPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.156598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0222169
• LogD (pH = 7.4): 1.5212249
• Log P: 1.5333527
• 摩尔折射率: 110.4388 cm^3
• 极化性: 42.594402 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -1.92
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6