1-(carbamoylmethyl)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 732074
• 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)C1CN(CC(=O)N)CCC1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O3/c20-15-5-3-13(4-6-15)17-8-7-16(26-17)10-22-19(25)14-2-1-9-23(11-14)12-18(21)24/h3-8,14H,1-2,9-12H2,(H2,21,24)(H,22,25)
• InChIKey: XTXULPLWVGXCFB-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-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[5-(4-fluorophenyl)-2-furyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.223273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0230852
• LogD (pH = 7.4): 0.62786186
• Log P: 1.0016099
• 摩尔折射率: 95.0753 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: 1.24
• LOG S: -2.88
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6