3-{2-[(2-fluorophenyl)carbamoyl]ethyl}-N-(furan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 329972
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(F)cccc2)CCC1)NCc1occc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H24FN3O3/c21-17-7-1-2-8-18(17)23-19(25)10-9-15-5-3-11-24(14-15)20(26)22-13-16-6-4-12-27-16/h1-2,4,6-8,12,15H,3,5,9-11,13-14H2,(H,22,26)(H,23,25)
• InChIKey: XUWPCLIKGDEOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluorophenyl)carbamoyl]ethyl}-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{2-[(2-fluorophenyl)carbamoyl]ethyl}-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• 别名: 3-{3-[(2-fluorophenyl)amino]-3-oxopropyl}-N-(2-furylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.971058
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4531522
• LogD (pH = 7.4): 2.4531415
• Log P: 2.4531524
• 摩尔折射率: 100.8109 cm^3
• 极化性: 37.72576 Å^3
• 极化表面积: 74.58 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6