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

• ChemBase编号: 610248
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C19H27N3O3/c1-13-10-14(6-7-17(13)25-2)12-22-9-8-20-19(24)16(22)11-18(23)21-15-4-3-5-15/h6-7,10,15-16H,3-5,8-9,11-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: NRUKSVLKOAMBQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.036633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4347479
• LogD (pH = 7.4): 1.2182933
• Log P: 1.2474035
• 摩尔折射率: 96.0 cm^3
• 极化性: 37.357735 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6