N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 845748
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-21-19(24)13-18-20(25)22-10-11-23(18)14-15-6-5-9-17(12-15)26-16-7-3-2-4-8-16/h2-9,12,18H,10-11,13-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: OJXNKTDVMXNBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-methyl-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.729663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.73332506
• LogD (pH = 7.4): 1.4572934
• Log P: 1.4818074
• 摩尔折射率: 98.9242 cm^3
• 极化性: 38.598553 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -2.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6