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

• ChemBase编号: 661303
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H29N3O4/c1-14-11-15(5-6-17(14)26-3)13-22-9-8-21-19(24)16(22)12-18(23)20-7-4-10-25-2/h5-6,11,16H,4,7-10,12-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: FFNKNUQSKGVTAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5176748
• LogD (pH = 7.4): 0.31663966
• Log P: 0.35025454
• 摩尔折射率: 100.0967 cm^3
• 极化性: 38.789673 Å^3
• 极化表面积: 79.9 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: 1.87
• LOG S: -1.12
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7