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

• ChemBase编号: 724835
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC)ccc1)Cc1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-6-3-4-8-18(16)15-25-11-10-23-22(27)20(25)13-21(26)24-14-17-7-5-9-19(12-17)28-2/h3-9,12,20H,10-11,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: DKBWDCVNKYHISA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68771285
• LogD (pH = 7.4): 1.9520402
• Log P: 2.0617435
• 摩尔折射率: 108.8004 cm^3
• 极化性: 42.145367 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: 3.19
• LOG S: -1.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6