2-hydroxy-N-[1-(3-methylphenyl)piperidin-4-yl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 494321
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(c2cc(ccc2)C)CCC(NC(=O)C(CCSC)O)CC1
• Canonical SMILES: CSCCC(C(=O)NC1CCN(CC1)c1cccc(c1)C)O
• InChI: InChI=1S/C17H26N2O2S/c1-13-4-3-5-15(12-13)19-9-6-14(7-10-19)18-17(21)16(20)8-11-22-2/h3-5,12,14,16,20H,6-11H2,1-2H3,(H,18,21)
• InChIKey: QQKHPYYMILPTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[1-(3-methylphenyl)piperidin-4-yl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-[1-(3-methylphenyl)piperidin-4-yl]-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-[1-(3-methylphenyl)piperidin-4-yl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 13.151264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7420596
• LogD (pH = 7.4): 2.0226185
• Log P: 2.02768
• 摩尔折射率: 93.6382 cm^3
• 极化性: 35.806858 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6