N-cycloheptyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 535171
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-19-10-9-16(13-20(19)29-2)15-25-12-11-23-22(27)18(25)14-21(26)24-17-7-5-3-4-6-8-17/h9-10,13,17-18H,3-8,11-12,14-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: XVWRYDLJKQGVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cycloheptyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cycloheptyl-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.956545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4382032
• LogD (pH = 7.4): 1.8994027
• Log P: 1.9100169
• 摩尔折射率: 111.225 cm^3
• 极化性: 43.63999 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -1.98
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5