1-(furan-2-ylmethyl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 442735
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2CN(Cc3occc3)CCC2)cc1)N
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H23N3O4S/c19-26(23,24)17-7-5-14(6-8-17)11-20-18(22)15-3-1-9-21(12-15)13-16-4-2-10-25-16/h2,4-8,10,15H,1,3,9,11-13H2,(H,20,22)(H2,19,23,24)
• InChIKey: UDPCBQIRQVTJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-1-(2-furylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.226997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9846399
• LogD (pH = 7.4): -0.24866986
• Log P: 0.79090035
• 摩尔折射率: 98.7089 cm^3
• 极化性: 38.82694 Å^3
• 极化表面积: 105.64 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.9
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 6