N-[2-(4-methoxyphenyl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 748075
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(cc1)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H29N3O3/c1-32-22-11-9-19(10-12-22)13-14-27-25(30)17-24-26(31)28-15-16-29(24)18-21-7-4-6-20-5-2-3-8-23(20)21/h2-12,24H,13-18H2,1H3,(H,27,30)(H,28,31)
• InChIKey: BNRZXFZCKIRYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 4.09
• LOG S: -2.47

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.271931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2215695
• LogD (pH = 7.4): 2.6502388
• Log P: 2.82646
• 摩尔折射率: 124.9644 cm^3
• 极化性: 49.74903 Å^3
• 极化表面积: 70.67 Å^2