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

• ChemBase编号: 367047
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-14-15(2)19(27-3)9-8-16(14)13-24-11-10-22-21(26)18(24)12-20(25)23-17-6-4-5-7-17/h8-9,17-18H,4-7,10-13H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: XDQJCIYVURZVJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.147578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1756524
• LogD (pH = 7.4): 2.1551619
• Log P: 2.2053936
• 摩尔折射率: 105.6422 cm^3
• 极化性: 40.960037 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: 3.19
• LOG S: -1.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5