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

• ChemBase编号: 363891
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-16-13-17(9-10-20(16)28-2)15-25-12-11-23-22(27)19(25)14-21(26)24-18-7-5-3-4-6-8-18/h9-10,13,18-19H,3-8,11-12,14-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: OJTCALGJHQDKHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7684541
• LogD (pH = 7.4): 2.5520012
• Log P: 2.5811095
• 摩尔折射率: 109.803 cm^3
• 极化性: 42.87663 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: 3.91
• LOG S: -2.64
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5