N-[4-(2-fluorophenoxy)phenyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide

• ChemBase编号: 857496
• 分子式: C27H23FN2O3
• 平均质量: 442.4815232
• 单一同位素质量: 442.16927083
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C#Cc1ccccc1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C27H23FN2O3/c28-24-8-4-5-9-25(24)33-23-13-11-22(12-14-23)29-27(32)21-16-18-30(19-17-21)26(31)15-10-20-6-2-1-3-7-20/h1-9,11-14,21H,16-19H2,(H,29,32)
• InChIKey: AMMNDNXRYQMECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-phenyl-2-propynoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.943015
• LogD (pH = 7.4): 4.943015
• Log P: 4.943015
• 摩尔折射率: 123.1803 cm^3
• 极化性: 47.04432 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -7.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6