2-ethyl-1-methyl-4-(thian-4-yl)piperazine

• ChemBase编号: 368679
• 分子式: C12H24N2S
• 平均质量: 228.39736
• 单一同位素质量: 228.16601978
• SMILES: N1(CC(N(CC1)C)CC)C1CCSCC1
• Canonical SMILES: CCC1CN(CCN1C)C1CCSCC1
• InChI: InChI=1S/C12H24N2S/c1-3-11-10-14(7-6-13(11)2)12-4-8-15-9-5-12/h11-12H,3-10H2,1-2H3
• InChIKey: UTUAMLTVUSYSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-methyl-4-(thian-4-yl)piperazine
• IUPAC传统名: 2-ethyl-1-methyl-4-(thian-4-yl)piperazine
• 别名: 2-ethyl-1-methyl-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.5899236
• LogD (pH = 7.4): -0.402286
• Log P: 1.8290467
• 摩尔折射率: 69.4341 cm^3
• 极化性: 27.507479 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.46
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2