N-benzyl-N-(2-hydroxyethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 681227
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC)Cc1ccccc1
• InChI: InChI=1S/C25H33N3O4/c1-18-19(2)23(32-3)10-9-21(18)17-27-12-11-26-25(31)22(27)15-24(30)28(13-14-29)16-20-7-5-4-6-8-20/h4-10,22,29H,11-17H2,1-3H3,(H,26,31)
• InChIKey: VHHSEGAILSWJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(2-hydroxyethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-benzyl-N-(2-hydroxyethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-benzyl-N-(2-hydroxyethyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.071651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0120181
• LogD (pH = 7.4): 2.0498374
• Log P: 2.108739
• 摩尔折射率: 125.0306 cm^3
• 极化性: 48.215416 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.57
• LOG S: -1.47
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8