N-cyclobutyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 370382
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C19H27N3O4/c1-25-16-7-6-13(10-17(16)26-2)12-22-9-8-20-19(24)15(22)11-18(23)21-14-4-3-5-14/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: MCDBHLBIVXGPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclobutyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclobutyl-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.80826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10449689
• LogD (pH = 7.4): 0.5656955
• Log P: 0.5763109
• 摩尔折射率: 97.422 cm^3
• 极化性: 38.12838 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: 1.47
• LOG S: -1.0
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5