1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2-methyl-1-benzothiophen-3-yl)methyl]piperazine

• ChemBase编号: 766344
• 分子式: C19H23N3S2
• 平均质量: 357.53602
• 单一同位素质量: 357.13333975
• SMILES: c1(c(sc2c1cccc2)C)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H23N3S2/c1-14-18(17-5-3-4-6-19(17)24-14)12-22-9-7-21(8-10-22)11-16-13-23-15(2)20-16/h3-6,13H,7-12H2,1-2H3
• InChIKey: LBZAHXDESNKHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2-methyl-1-benzothiophen-3-yl)methyl]piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2-methyl-1-benzothiophen-3-yl)methyl]piperazine
• 别名: 1-[(2-methyl-1-benzothien-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0747944
• LogD (pH = 7.4): 2.8398519
• Log P: 3.8714502
• 摩尔折射率: 102.7867 cm^3
• 极化性: 40.75796 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.18
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4