3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 639554
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-16-13-17(7-8-19(16)27-2)15-24-12-9-22-21(26)18(24)14-20(25)23-10-5-3-4-6-11-23/h7-8,13,18H,3-6,9-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: WJZMFOYWPKDNRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9970712
• LogD (pH = 7.4): 1.8230498
• Log P: 1.8558812
• 摩尔折射率: 105.8275 cm^3
• 极化性: 41.03641 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -1.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4