N-[2-(2-methoxynaphthalen-1-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 850264
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c2c(ccc1OC)cccc2)C(C)C
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)CC1C(=O)NCCN1C(C)C)cccc2
• InChI: InChI=1S/C22H29N3O3/c1-15(2)25-13-12-24-22(27)19(25)14-21(26)23-11-10-18-17-7-5-4-6-16(17)8-9-20(18)28-3/h4-9,15,19H,10-14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: JOGAOFXVMFMLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxynaphthalen-1-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(2-methoxynaphthalen-1-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(2-methoxy-1-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.080786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2710646
• LogD (pH = 7.4): 1.6993407
• Log P: 1.8753699
• 摩尔折射率: 109.5192 cm^3
• 极化性: 43.823112 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: 3.2
• LOG S: -4.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7