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

• ChemBase编号: 639778
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-17(2)25(3)22(27)15-21-23(28)24-12-13-26(21)16-18-8-7-11-20(14-18)29-19-9-5-4-6-10-19/h4-11,14,17,21H,12-13,15-16H2,1-3H3,(H,24,28)
• InChIKey: YWFGBUJYDRMCNJ-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}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-isopropyl-N-methyl-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Log P: 2.4788663
• 摩尔折射率: 112.9883 cm^3
• 极化性: 44.12372 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.913912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7921568
• LogD (pH = 7.4): 2.4582243

Provided by Chembridge

• Log P: 2.11
• LOG S: -3.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1