1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 404158
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1c(csc1C)CN1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H27N3OS/c1-15-21-19(14-25-15)13-23-8-6-22(7-9-23)12-18-10-16-4-3-5-17(16)11-20(18)24-2/h10-11,14H,3-9,12-13H2,1-2H3
• InChIKey: GTBWXBIQJDWVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.376637
• LogD (pH = 7.4): 2.9345458
• Log P: 3.199579
• 摩尔折射率: 103.7347 cm^3
• 极化性: 39.979794 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.82
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5