methyl({1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}methyl)amine

• ChemBase编号: 101530
• 分子式: C10H15F3N4S
• 平均质量: 280.3131096
• 单一同位素质量: 280.09695216
• SMILES: c1(sc(nn1)N1CCC(CC1)CNC)C(F)(F)F
• Canonical SMILES: CNCC1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C10H15F3N4S/c1-14-6-7-2-4-17(5-3-7)9-16-15-8(18-9)10(11,12)13/h7,14H,2-6H2,1H3
• InChIKey: VBNNNNMGQWWIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}methyl)amine
• IUPAC传统名: methyl({1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}methyl)amine
• 别名: N-methyl-{1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperid-4-ylmethyl}amine

登记号

• CAS号: 958443-36-2
• MDL号: MFCD13151983
• PubChem SID: 162089523
• PubChem CID: 45594300

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3365136
• LogD (pH = 7.4): -1.0514843
• Log P: 1.900338
• 摩尔折射率: 65.7164 cm^3
• 极化性: 23.393024 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%