N-[3-(4-fluorophenyl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide

• ChemBase编号: 449424
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1(C(=O)CCC=C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-2-3-9-22(27)26-14-5-7-19(16-26)23(28)25-21-8-4-6-18(15-21)17-10-12-20(24)13-11-17/h2,4,6,8,10-13,15,19H,1,3,5,7,9,14,16H2,(H,25,28)
• InChIKey: DTHYKLLTPKDEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(4-pentenoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.155996
• LogD (pH = 7.4): 4.1559963
• Log P: 4.1559963
• 摩尔折射率: 109.9901 cm^3
• 极化性: 42.613346 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6