1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 746063
• 分子式: C18H27N3S2
• 平均质量: 349.55708
• 单一同位素质量: 349.16463988
• SMILES: n1c(csc1C)CN1CCN(Cc2sc(cc2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C18H27N3S2/c1-14(2)10-17-4-5-18(23-17)12-21-8-6-20(7-9-21)11-16-13-22-15(3)19-16/h4-5,13-14H,6-12H2,1-3H3
• InChIKey: JVOHXAOWNMDGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-[(5-isobutyl-2-thienyl)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): 1.788833
• LogD (pH = 7.4): 3.524351
• Log P: 4.084463
• 摩尔折射率: 100.0101 cm^3
• 极化性: 38.7599 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.2
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6