1-ethyl-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}piperazine

• ChemBase编号: 414153
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1C(c2cc(OC)ccc2)CCC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C17H27N3O3S/c1-3-18-10-12-19(13-11-18)24(21,22)20-9-5-8-17(20)15-6-4-7-16(14-15)23-2/h4,6-7,14,17H,3,5,8-13H2,1-2H3
• InChIKey: CBZKCOPOZLAFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}piperazine
• IUPAC传统名: 1-ethyl-4-[2-(3-methoxyphenyl)pyrrolidin-1-ylsulfonyl]piperazine
• 别名: 1-ethyl-4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]sulfonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25691867
• LogD (pH = 7.4): 1.0246025
• Log P: 1.1396942
• 摩尔折射率: 95.5141 cm^3
• 极化性: 38.16883 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3