N-(2-methanesulfonamidoethyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 482842
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(NCCNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C17H28N4O3S/c1-15-4-3-5-16(14-15)21-12-10-20(11-13-21)9-6-17(22)18-7-8-19-25(2,23)24/h3-5,14,19H,6-13H2,1-2H3,(H,18,22)
• InChIKey: RBTKPUQHFKLZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-{2-[(methylsulfonyl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.527701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5056248
• LogD (pH = 7.4): -0.7321354
• Log P: 0.090461746
• 摩尔折射率: 100.0754 cm^3
• 极化性: 38.986465 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.26
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7