2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide

• ChemBase编号: 524013
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(cc(c1)OC)OC)CC1CCCCC1
• Canonical SMILES: COc1cc(CNC(=O)CC2N(CCNC2=O)CC2CCCCC2)cc(c1)OC
• InChI: InChI=1S/C22H33N3O4/c1-28-18-10-17(11-19(12-18)29-2)14-24-21(26)13-20-22(27)23-8-9-25(20)15-16-6-4-3-5-7-16/h10-12,16,20H,3-9,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: CNGVUGWGQAANOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(3,5-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.860604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.437073
• LogD (pH = 7.4): 1.2784973
• Log P: 1.780461
• 摩尔折射率: 111.3548 cm^3
• 极化性: 43.638504 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -2.09
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6