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

• ChemBase编号: 423948
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCC1CC1
• InChI: InChI=1S/C19H27N3O4/c1-25-15-6-5-14(17(9-15)26-2)12-22-8-7-20-19(24)16(22)10-18(23)21-11-13-3-4-13/h5-6,9,13,16H,3-4,7-8,10-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: OCSSEQWQFYBCRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04079586
• LogD (pH = 7.4): 0.4383732
• Log P: 0.44675493
• 摩尔折射率: 97.5518 cm^3
• 极化性: 38.127106 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -0.57
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6