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

• ChemBase编号: 445751
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC)ccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c1-31-21-10-4-6-18(14-21)16-27-24(29)15-23-25(30)26-12-13-28(23)17-20-9-5-8-19-7-2-3-11-22(19)20/h2-11,14,23H,12-13,15-17H2,1H3,(H,26,30)(H,27,29)
• InChIKey: IUFMCERGRRFTPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.103706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9254294
• LogD (pH = 7.4): 2.3589654
• Log P: 2.537799
• 摩尔折射率: 120.2094 cm^3
• 极化性: 47.90192 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: 3.91
• LOG S: -1.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6