3-[(furan-2-ylformamido)methyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 415442
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N1CC(CNC(=O)c2occc2)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C19H23N3O3S/c1-26-16-7-2-6-15(11-16)21-19(24)22-9-3-5-14(13-22)12-20-18(23)17-8-4-10-25-17/h2,4,6-8,10-11,14H,3,5,9,12-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: SQSGOEQSJCYANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(furan-2-ylformamido)methyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[(furan-2-ylformamido)methyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[(2-furoylamino)methyl]-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.136486
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3995829
• LogD (pH = 7.4): 2.3995821
• Log P: 2.3995829
• 摩尔折射率: 104.7562 cm^3
• 极化性: 39.025818 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -5.4
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4