3-{[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]methyl}piperidin-3-ol

• ChemBase编号: 673276
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: C1(CN(CCCSc2ccc(cc2)C)C)(O)CNCCC1
• Canonical SMILES: CN(CC1(O)CCCNC1)CCCSc1ccc(cc1)C
• InChI: InChI=1S/C17H28N2OS/c1-15-5-7-16(8-6-15)21-12-4-11-19(2)14-17(20)9-3-10-18-13-17/h5-8,18,20H,3-4,9-14H2,1-2H3
• InChIKey: PTNUWEOOIFSFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]methyl}piperidin-3-ol
• 别名: 3-[(methyl{3-[(4-methylphenyl)thio]propyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.051386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.167891
• LogD (pH = 7.4): -0.6984856
• Log P: 2.4245384
• 摩尔折射率: 92.9093 cm^3
• 极化性: 36.516346 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.77
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7