1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 339932
• 分子式: C26H29FN2O3
• 平均质量: 436.5184632
• 单一同位素质量: 436.21622102
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CC1=CCCCC1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H29FN2O3/c27-23-8-4-5-9-24(23)32-22-12-10-21(11-13-22)28-26(31)20-14-16-29(17-15-20)25(30)18-19-6-2-1-3-7-19/h4-6,8-13,20H,1-3,7,14-18H2,(H,28,31)
• InChIKey: RFGDBQYJQXONCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(1-cyclohexen-1-ylacetyl)-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4639893
• LogD (pH = 7.4): 4.4639897
• Log P: 4.4639897
• 摩尔折射率: 124.003 cm^3
• 极化性: 46.798153 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: 4.23
• LOG S: -6.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6