N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 853903
• 分子式: C19H23FN2O4S
• 平均质量: 394.4603232
• 单一同位素质量: 394.13625645
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O4S/c20-16-3-5-18(6-4-16)27(24,25)13-9-21-19(23)15-7-10-22(11-8-15)14-17-2-1-12-26-17/h1-6,12,15H,7-11,13-14H2,(H,21,23)
• InChIKey: PTHXQCDUZUMDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.205021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.022755241
• LogD (pH = 7.4): 1.2796005
• Log P: 1.4016539
• 摩尔折射率: 99.9048 cm^3
• 极化性: 39.23299 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.16
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7