N-[2-(5-methylfuran-2-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 850914
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1c(c2oc(cc2)C)cccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-9-10-18(23-14)16-7-3-4-8-17(16)20-19(22)21-11-5-6-15(12-21)13-24-2/h3-4,7-10,15H,5-6,11-13H2,1-2H3,(H,20,22)
• InChIKey: SMRZCWCMODLCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)phenyl]-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.343385
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6903918
• LogD (pH = 7.4): 3.690387
• Log P: 3.6903918
• 摩尔折射率: 101.191 cm^3
• 极化性: 39.313694 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.95
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4