N-cyclopropyl-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 516642
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NC2CC2)cc(c1)OC
• InChI: InChI=1S/C18H25N3O4/c1-24-14-7-12(8-15(9-14)25-2)11-21-6-5-19-18(23)16(21)10-17(22)20-13-3-4-13/h7-9,13,16H,3-6,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: LPOCMWRMNMDWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopropyl-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.867099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32556093
• LogD (pH = 7.4): 0.12164801
• Log P: 0.1317422
• 摩尔折射率: 92.821 cm^3
• 极化性: 36.291428 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.52
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7