N-{3-[4-(3-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 404838
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: N1(C(=O)CN(C(=O)CCNS(=O)(=O)C)C(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H23N3O5S/c1-12-10-19(13-5-4-6-14(9-13)24-2)16(21)11-18(12)15(20)7-8-17-25(3,22)23/h4-6,9,12,17H,7-8,10-11H2,1-3H3
• InChIKey: UZZCHVSMTDKCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(3-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[4-(3-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[4-(3-methoxyphenyl)-2-methyl-5-oxo-1-piperazinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0924386
• LogD (pH = 7.4): -1.0924963
• Log P: -1.0924377
• 摩尔折射率: 91.754 cm^3
• 极化性: 36.506947 Å^3
• 极化表面积: 96.02 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: 1
• Log P: 0.16
• LOG S: -3.34
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5