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

• ChemBase编号: 448898
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(NC(C)(C)C)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-23(2,3)25-21(27)15-20-22(28)24-12-13-26(20)16-17-8-7-11-19(14-17)29-18-9-5-4-6-10-18/h4-11,14,20H,12-13,15-16H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: AKGYDVDLVQVUPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9359138
• LogD (pH = 7.4): 2.5197544
• Log P: 2.535767
• 摩尔折射率: 112.7298 cm^3
• 极化性: 44.12372 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: 2.53
• LOG S: -4.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7