N-{3-[(4-chlorophenyl)sulfanyl]propyl}-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 389492
• 分子式: C16H23ClN2O2S
• 平均质量: 342.88402
• 单一同位素质量: 342.11687667
• SMILES: C1(C(=O)NCCCSc2ccc(Cl)cc2)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O2S/c1-19-10-7-16(21,8-11-19)15(20)18-9-2-12-22-14-5-3-13(17)4-6-14/h3-6,21H,2,7-12H2,1H3,(H,18,20)
• InChIKey: HXVUPFLQPOQXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-{3-[(4-chlorophenyl)sulfanyl]propyl}-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-{3-[(4-chlorophenyl)thio]propyl}-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.730161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.147405
• LogD (pH = 7.4): 0.62020093
• Log P: 1.6212574
• 摩尔折射率: 93.123 cm^3
• 极化性: 36.28427 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6