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

• ChemBase编号: 523682
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCC(=O)N
• InChI: InChI=1S/C21H24N4O4/c22-19(26)13-24-20(27)12-18-21(28)23-9-10-25(18)14-15-5-4-8-17(11-15)29-16-6-2-1-3-7-16/h1-8,11,18H,9-10,12-14H2,(H2,22,26)(H,23,28)(H,24,27)
• InChIKey: ZEQKYDHYEATXID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.599204
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5628475
• LogD (pH = 7.4): 0.13044839
• Log P: 0.15284806
• 摩尔折射率: 106.831 cm^3
• 极化性: 41.66651 Å^3
• 极化表面积: 113.76 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: 3
• Log P: 0.49
• LOG S: -2.51
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 8