[(1-methylpiperidin-3-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 15775
• 分子式: C12H20N2S
• 平均质量: 224.3656
• 单一同位素质量: 224.13471965
• SMILES: C1C(CN(CC1)C)CNCc1cccs1
• Canonical SMILES: CN1CCCC(C1)CNCc1cccs1
• InChI: InChI=1S/C12H20N2S/c1-14-6-2-4-11(10-14)8-13-9-12-5-3-7-15-12/h3,5,7,11,13H,2,4,6,8-10H2,1H3
• InChIKey: KIDUZWFJBRQQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methylpiperidin-3-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: [(1-methylpiperidin-3-yl)methyl](thiophen-2-ylmethyl)amine
• 别名: [(1-Methylpiperidin-3-yl)methyl]-(2-thienyl-methyl)amine; [(1-Methylpiperidin-3-yl)-N-(2-thienylmethyl)]methanamine

登记号

• MDL号: MFCD06801084
• PubChem SID: 160979082
• PubChem CID: 23004748

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.3408718
• LogD (pH = 7.4): -0.8364815
• Log P: 1.9734396
• 摩尔折射率: 66.3662 cm^3
• 极化性: 26.03795 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false