1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine

• ChemBase编号: 632624
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(csc1C)CN1CCN(Cc2cc3c(cc2C)OCCO3)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H25N3O2S/c1-14-9-18-19(24-8-7-23-18)10-16(14)11-21-3-5-22(6-4-21)12-17-13-25-15(2)20-17/h9-10,13H,3-8,11-12H2,1-2H3
• InChIKey: OHJBRQVBFJMGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
• 别名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5089818
• LogD (pH = 7.4): 2.0895555
• Log P: 2.3761187
• 摩尔折射率: 100.3889 cm^3
• 极化性: 38.897717 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.06
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4