N-benzyl-N-(cyclopropylmethyl)-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 587021
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CC1CC1)Cc1ccccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C26H33N3O4/c1-32-23-10-6-9-21(25(23)33-2)18-28-14-13-27-26(31)22(28)15-24(30)29(17-20-11-12-20)16-19-7-4-3-5-8-19/h3-10,20,22H,11-18H2,1-2H3,(H,27,31)
• InChIKey: VMCIMWWTTDXLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclopropylmethyl)-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-benzyl-N-(cyclopropylmethyl)-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-benzyl-N-(cyclopropylmethyl)-2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.034692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9540544
• LogD (pH = 7.4): 2.3853815
• Log P: 2.3949041
• 摩尔折射率: 127.0611 cm^3
• 极化性: 49.53928 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -1.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8