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

• ChemBase编号: 749870
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-23(2)20(25)14-19-21(26)22-11-12-24(19)15-16-7-6-10-18(13-16)27-17-8-4-3-5-9-17/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: BJUJSCSFLNOOMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.801181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92336273
• LogD (pH = 7.4): 1.6786375
• Log P: 1.7054834
• 摩尔折射率: 103.8209 cm^3
• 极化性: 40.439842 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.38
• LOG S: -2.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6