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

• ChemBase编号: 684987
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NC1CC1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-17-9-10-17)14-20-22(27)23-11-12-25(20)15-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-8,13,17,20H,9-12,14-15H2,(H,23,27)(H,24,26)
• InChIKey: GTXDJPBLBPSNIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3046991
• LogD (pH = 7.4): 1.9291846
• Log P: 1.947372
• 摩尔折射率: 106.1354 cm^3
• 极化性: 41.553078 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.39
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7