1-(carbamoylmethyl)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 423721
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(oc(cc1)CNC(=O)C1CCN(CC(=O)N)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O3/c20-15-3-1-13(2-4-15)17-6-5-16(26-17)11-22-19(25)14-7-9-23(10-8-14)12-18(21)24/h1-6,14H,7-12H2,(H2,21,24)(H,22,25)
• InChIKey: HCJFAMCOXCAHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[5-(4-fluorophenyl)-2-furyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.273382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9902034
• LogD (pH = 7.4): 0.5742173
• Log P: 0.84570247
• 摩尔折射率: 95.2293 cm^3
• 极化性: 37.594036 Å^3
• 极化表面积: 88.57 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.7
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6