3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 724853
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N3O4/c1-27-18-9-7-8-16(20(18)28-2)15-24-13-10-22-21(26)17(24)14-19(25)23-11-5-3-4-6-12-23/h7-9,17H,3-6,10-15H2,1-2H3,(H,22,26)
• InChIKey: OOTLUQWWLBLCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1-azepanyl)-2-oxoethyl]-4-(2,3-dimethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.054285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75357604
• LogD (pH = 7.4): 1.1755903
• Log P: 1.1847885
• 摩尔折射率: 107.2495 cm^3
• 极化性: 41.802273 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.91
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6