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

• ChemBase编号: 776709
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cscc1)CCc1scnc1C
• InChI: InChI=1S/C16H21N3OS2/c1-13-15(22-12-17-13)2-3-16(20)19-7-5-18(6-8-19)10-14-4-9-21-11-14/h4,9,11-12H,2-3,5-8,10H2,1H3
• InChIKey: KNUDABADGSCHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(3-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7167013
• LogD (pH = 7.4): 1.8862925
• Log P: 1.9706093
• 摩尔折射率: 91.0887 cm^3
• 极化性: 34.86182 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: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5