(2-{[(4-methylpiperidin-1-yl)sulfonyl]methyl}phenyl)methanamine hydrochloride

• ChemBase编号: 243627
• 分子式: C14H23ClN2O2S
• 平均质量: 318.86262
• 单一同位素质量: 318.11687667
• SMILES: S(=O)(=O)(N1CCC(CC1)C)Cc1c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1CS(=O)(=O)N1CCC(CC1)C.Cl
• InChI: InChI=1S/C14H22N2O2S.ClH/c1-12-6-8-16(9-7-12)19(17,18)11-14-5-3-2-4-13(14)10-15;/h2-5,12H,6-11,15H2,1H3;1H
• InChIKey: DGBZWOKDQQMIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(4-methylpiperidin-1-yl)sulfonyl]methyl}phenyl)methanamine hydrochloride
• IUPAC传统名: {2-[(4-methylpiperidin-1-ylsulfonyl)methyl]phenyl}methanamine hydrochloride
• 别名: (2-{[(4-methylpiperidin-1-yl)sulfonyl]methyl}phenyl)methanamine hydrochloride

登记号

• MDL号: MFCD22578716
• PubChem SID: 164299537
• PubChem CID: 71757298

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8811762
• LogD (pH = 7.4): -0.6550282
• Log P: 1.0519186
• 摩尔折射率: 77.7607 cm^3
• 极化性: 31.157824 Å^3
• 极化表面积: 63.4 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

• 疏水性(logP): 1.81

产品相关信息

• 纯度: 95%