N-[(3-methoxyphenyl)methyl]-N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 493774
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C26H29N3O3/c1-28(17-19-7-5-11-22(15-19)32-2)25(30)16-24-26(31)27-13-14-29(24)18-21-10-6-9-20-8-3-4-12-23(20)21/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,27,31)
• InChIKey: SLVOAYANTSXUMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1096985
• LogD (pH = 7.4): 2.5684109
• Log P: 2.7614748
• 摩尔折射率: 125.1061 cm^3
• 极化性: 49.746952 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 4.1
• LOG S: -1.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6