N-[4-(2-hydroxyethyl)phenyl]-4-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 676624
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(Nc1ccc(cc1)CCO)c1ccc(CN2CC(=O)NCC2)cc1
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)c1ccc(cc1)CN1CCNC(=O)C1
• InChI: InChI=1S/C20H23N3O3/c24-12-9-15-3-7-18(8-4-15)22-20(26)17-5-1-16(2-6-17)13-23-11-10-21-19(25)14-23/h1-8,24H,9-14H2,(H,21,25)(H,22,26)
• InChIKey: DSNXIEGZQRHVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-hydroxyethyl)phenyl]-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-[4-(2-hydroxyethyl)phenyl]-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-[4-(2-hydroxyethyl)phenyl]-4-[(3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.662759
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6627285
• LogD (pH = 7.4): 1.2355663
• Log P: 1.2510307
• 摩尔折射率: 102.5396 cm^3
• 极化性: 38.368885 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.83
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6