1-(2-methoxyphenyl)-4-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 521157
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CN(C(=O)CCN2CCN(CCC2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CCN1CCCN(CC1)C
• InChI: InChI=1S/C20H30N4O3/c1-21-9-5-10-22(13-12-21)11-8-19(25)23-14-15-24(20(26)16-23)17-6-3-4-7-18(17)27-2/h3-4,6-7H,5,8-16H2,1-2H3
• InChIKey: HLCYKHQXZJCSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.25643
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8019655
• LogD (pH = 7.4): -2.2767022
• Log P: -0.10019059
• 摩尔折射率: 105.2752 cm^3
• 极化性: 40.792484 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.76
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5