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

• ChemBase编号: 479355
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C20H29N3O3/c1-13-14(2)18(26-3)8-7-15(13)12-23-10-9-21-20(25)17(23)11-19(24)22-16-5-4-6-16/h7-8,16-17H,4-6,9-12H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: PRUQGTGGSLQBEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.104897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7310837
• LogD (pH = 7.4): 1.7105923
• Log P: 1.7608249
• 摩尔折射率: 101.0412 cm^3
• 极化性: 39.12059 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: 2.63
• LOG S: -1.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5