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

• ChemBase编号: 661881
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C23H35N3O3/c1-16-17(2)21(29-3)11-10-18(16)15-26-13-12-24-23(28)20(26)14-22(27)25-19-8-6-4-5-7-9-19/h10-11,19-20H,4-9,12-15H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: SUXYUTDFQHBRKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0647898
• LogD (pH = 7.4): 3.0443008
• Log P: 3.0945308
• 摩尔折射率: 114.8442 cm^3
• 极化性: 44.640602 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 4.3
• LOG S: -2.4
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5