1-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 784276
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: n1c(csc1C)CN1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H21N3OS2/c1-12(20)16-7-14(10-22-16)8-18-3-5-19(6-4-18)9-15-11-21-13(2)17-15/h7,10-11H,3-6,8-9H2,1-2H3
• InChIKey: LNMBAZFSRIJARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0004883
• LogD (pH = 7.4): 1.790484
• Log P: 1.8200936
• 摩尔折射率: 91.683 cm^3
• 极化性: 35.2406 Å^3
• 极化表面积: 36.44 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: 0.37
• LOG S: -0.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5