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

• ChemBase编号: 769486
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCC1CC1
• InChI: InChI=1S/C19H27N3O3/c1-13-9-15(5-6-17(13)25-2)12-22-8-7-20-19(24)16(22)10-18(23)21-11-14-3-4-14/h5-6,9,14,16H,3-4,7-8,10-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: JXVNIFDKBOJMHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24991854
• LogD (pH = 7.4): 1.084235
• Log P: 1.1178476
• 摩尔折射率: 96.1298 cm^3
• 极化性: 37.357735 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7