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

• ChemBase编号: 531459
• 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)NCCc1cc(OC)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H29N3O3/c1-32-23-8-4-5-19(16-23)11-12-27-25(30)17-24-26(31)28-13-14-29(24)18-20-9-10-21-6-2-3-7-22(21)15-20/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,27,30)(H,28,31)
• InChIKey: HQPMWOAZEGWEKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.744517
• Log P: 2.82646
• 摩尔折射率: 124.9644 cm^3
• 极化性: 49.74829 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.200831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5857093

Provided by Chembridge

• Log P: 4.09
• LOG S: -3.15
• 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