1-(carbamoylmethyl)-N-[3-(2-fluorophenyl)propyl]piperidine-3-carboxamide

• ChemBase编号: 425157
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C1(C(=O)NCCCc2c(F)cccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c18-15-8-2-1-5-13(15)6-3-9-20-17(23)14-7-4-10-21(11-14)12-16(19)22/h1-2,5,8,14H,3-4,6-7,9-12H2,(H2,19,22)(H,20,23)
• InChIKey: MBCBQOSIONVDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[3-(2-fluorophenyl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[3-(2-fluorophenyl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[3-(2-fluorophenyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.084098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9894412
• LogD (pH = 7.4): 0.68850964
• Log P: 1.1073667
• 摩尔折射率: 87.0267 cm^3
• 极化性: 33.47828 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.51
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7