3-(3,5-dimethylphenyl)-1-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 677531
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2cc(cc(c2)C)C)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N1CCCC1)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H29N3O3S/c1-16-13-17(2)15-18(14-16)5-6-19(23)20-9-11-22(12-10-20)26(24,25)21-7-3-4-8-21/h13-15H,3-12H2,1-2H3
• InChIKey: GXBDJJLDUHRSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethylphenyl)propanoyl]-4-(pyrrolidin-1-ylsulfonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6889621
• LogD (pH = 7.4): 1.6889629
• Log P: 1.6889629
• 摩尔折射率: 103.696 cm^3
• 极化性: 40.711544 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.37
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3