[(1-cyclopentylpiperidin-4-yl)methyl][4-(methylsulfanyl)butan-2-yl]amine

• ChemBase编号: 501251
• 分子式: C16H32N2S
• 平均质量: 284.50368
• 单一同位素质量: 284.22862003
• SMILES: N1(CCC(CNC(CCSC)C)CC1)C1CCCC1
• Canonical SMILES: CSCCC(NCC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C16H32N2S/c1-14(9-12-19-2)17-13-15-7-10-18(11-8-15)16-5-3-4-6-16/h14-17H,3-13H2,1-2H3
• InChIKey: GPYLUUKPHGSCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][4-(methylsulfanyl)butan-2-yl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][4-(methylsulfanyl)butan-2-yl]amine
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-(methylthio)butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.6458006
• LogD (pH = 7.4): -2.7664945
• Log P: 3.0740416
• 摩尔折射率: 87.6318 cm^3
• 极化性: 34.890015 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.78
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 7