5-[(dimethylamino)methyl]-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]furan-2-carboxamide

• ChemBase编号: 572877
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)c2sccc2)CC(NC(=O)c2oc(cc2)CN(C)C)CCC1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC1CCCN(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C18H23N3O3S/c1-20(2)12-14-7-8-15(24-14)17(22)19-13-5-3-9-21(11-13)18(23)16-6-4-10-25-16/h4,6-8,10,13H,3,5,9,11-12H2,1-2H3,(H,19,22)
• InChIKey: HSNRRUSXPKQMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.010106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6078456
• LogD (pH = 7.4): 1.0549395
• Log P: 1.4473659
• 摩尔折射率: 97.9061 cm^3
• 极化性: 36.708942 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.65
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5