3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 765614
• 分子式: C16H25N3OS2
• 平均质量: 339.5192
• 单一同位素质量: 339.14390444
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CCc1scnc1C
• InChI: InChI=1S/C16H25N3OS2/c1-13-15(22-12-17-13)2-3-16(20)19-8-6-18(7-9-19)14-4-10-21-11-5-14/h12,14H,2-11H2,1H3
• InChIKey: FGFXIKQHVJXCLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0569013
• LogD (pH = 7.4): 0.6942667
• Log P: 1.3183545
• 摩尔折射率: 93.8234 cm^3
• 极化性: 36.306225 Å^3
• 极化表面积: 36.44 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: 1.61
• LOG S: -3.05
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4