1-(carbamoylmethyl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 831330
• 分子式: C16H22FN3O4S
• 平均质量: 371.4269832
• 单一同位素质量: 371.13150542
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O4S/c17-13-3-5-14(6-4-13)25(23,24)9-7-19-16(22)12-2-1-8-20(10-12)11-15(18)21/h3-6,12H,1-2,7-11H2,(H2,18,21)(H,19,22)
• InChIKey: IEGMOBMAEYXEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.368578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3434237
• LogD (pH = 7.4): -0.5833281
• Log P: -0.5561177
• 摩尔折射率: 90.6541 cm^3
• 极化性: 35.881863 Å^3
• 极化表面积: 109.57 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: 2
• Log P: -0.41
• LOG S: -2.87
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 7