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

• ChemBase编号: 485369
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H29N3O3/c1-4-5-8-20-18(23)12-16-19(24)21-9-10-22(16)13-15-6-7-17(25-3)14(2)11-15/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: LXMDEQPHVFMONO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.132458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79324037
• LogD (pH = 7.4): 1.6275581
• Log P: 1.6611693
• 摩尔折射率: 98.0614 cm^3
• 极化性: 38.082508 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8