N-cyclopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 605964
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O3/c1-12-9-13(3-6-16(12)24-2)11-21-8-7-19-18(23)15(21)10-17(22)20-14-4-5-14/h3,6,9,14-15H,4-5,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: JUHVBEWJXYBZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopropyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.985699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0098208655
• LogD (pH = 7.4): 0.77372366
• Log P: 0.80283487
• 摩尔折射率: 91.399 cm^3
• 极化性: 35.519436 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: 1.67
• LOG S: -1.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5