1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 429363
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCN(CC1)C1CNCC1)OC
• InChI: InChI=1S/C18H29N3O2S/c1-22-16-11-18(24-3)17(23-2)10-14(16)13-20-6-8-21(9-7-20)15-4-5-19-12-15/h10-11,15,19H,4-9,12-13H2,1-3H3
• InChIKey: IXMHIHJKPZWEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.916946
• LogD (pH = 7.4): -1.4450172
• Log P: 1.6584352
• 摩尔折射率: 101.6271 cm^3
• 极化性: 39.94788 Å^3
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.47
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 6