(E)-[(3,5-dimethylpiperidin-1-yl)(methylsulfanyl)methylidene](furan-2-ylmethyl)amine hydroiodide

• ChemBase编号: 259403
• 分子式: C14H23IN2OS
• 平均质量: 394.31469
• 单一同位素质量: 394.05758237
• SMILES: N1(/C(=N\Cc2occc2)/SC)CC(CC(C1)C)C.I
• Canonical SMILES: CS/C(=N/Cc1ccco1)/N1CC(C)CC(C1)C.I
• InChI: InChI=1S/C14H22N2OS.HI/c1-11-7-12(2)10-16(9-11)14(18-3)15-8-13-5-4-6-17-13;/h4-6,11-12H,7-10H2,1-3H3;1H/b15-14+
• InChIKey: HLHZDAHVFAQNLB-WPDLWGESSA-N

名称和登记号

名称

• IUPAC标准名: (E)-[(3,5-dimethylpiperidin-1-yl)(methylsulfanyl)methylidene](furan-2-ylmethyl)amine hydroiodide
• IUPAC传统名: (E)-[(3,5-dimethylpiperidin-1-yl)(methylsulfanyl)methylidene](furan-2-ylmethyl)amine hydroiodide
• 别名: (E)-[(3,5-dimethylpiperidin-1-yl)(methylsulfanyl)methylidene](furan-2-ylmethyl)amine hydroiodide

登记号

• MDL号: MFCD12197010
• PubChem SID: 164315313
• PubChem CID: 42962662

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4411645
• LogD (pH = 7.4): 2.9390256
• Log P: 3.5417535
• 摩尔折射率: 77.6191 cm^3
• 极化性: 29.822426 Å^3
• 极化表面积: 28.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 146 - 148°C
• 疏水性(logP): 4.539

产品相关信息

• 纯度: 95%