1-({[3-(4-fluorophenyl)propyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 388635
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(C1CCN(CC(=O)NCCCc2ccc(F)cc2)CC1)N
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O2/c18-15-5-3-13(4-6-15)2-1-9-20-16(22)12-21-10-7-14(8-11-21)17(19)23/h3-6,14H,1-2,7-12H2,(H2,19,23)(H,20,22)
• InChIKey: RMVUPLMNBUGCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[3-(4-fluorophenyl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[3-(4-fluorophenyl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[3-(4-fluorophenyl)propyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.927051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0534221
• LogD (pH = 7.4): 0.58951825
• Log P: 0.95145917
• 摩尔折射率: 87.1807 cm^3
• 极化性: 33.478374 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: 1.42
• LOG S: -2.76
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7