2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 513192
• 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)NCc1ccc(cc1)OC)CC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-27-18-9-7-16(8-10-18)14-23-20(25)13-19-21(26)22-11-12-24(19)15-17-5-3-2-4-6-17/h7-10,17,19H,2-6,11-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: LNILYTMCCZCYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.241661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30805212
• LogD (pH = 7.4): 1.4151411
• Log P: 1.9381322
• 摩尔折射率: 104.8916 cm^3
• 极化性: 41.112087 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -2.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6