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

• ChemBase编号: 490927
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N3O4/c1-27-18-8-7-16(13-19(18)28-2)15-24-12-9-22-21(26)17(24)14-20(25)23-10-5-3-4-6-11-23/h7-8,13,17H,3-6,9-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: XTDCPZLSMDUPLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.930849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6664096
• LogD (pH = 7.4): 1.1723853
• Log P: 1.1847885
• 摩尔折射率: 107.2495 cm^3
• 极化性: 41.80204 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: 2.38
• LOG S: -1.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4