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

• ChemBase编号: 551821
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(Cl)cccc1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1ccccc1Cl
• InChI: InChI=1S/C20H28ClN3O2/c21-17-9-5-4-8-16(17)13-23-19(25)12-18-20(26)22-10-11-24(18)14-15-6-2-1-3-7-15/h4-5,8-9,15,18H,1-3,6-7,10-14H2,(H,22,26)(H,23,25)
• InChIKey: KBONJTDBPZSYBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.615541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49614385
• LogD (pH = 7.4): 2.2078085
• Log P: 2.6998482
• 摩尔折射率: 103.2332 cm^3
• 极化性: 40.467625 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.45
• LOG S: -2.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6