1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 648989
• 分子式: C27H27FN2O2
• 平均质量: 430.5138832
• 单一同位素质量: 430.20565633
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1Cc2c(C1)cccc2)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C27H27FN2O2/c28-25-7-3-4-8-26(25)32-24-11-9-22(10-12-24)29-27(31)19-13-15-30(16-14-19)23-17-20-5-1-2-6-21(20)18-23/h1-12,19,23H,13-18H2,(H,29,31)
• InChIKey: KZEOWSXVAUAYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423798
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0685883
• LogD (pH = 7.4): 3.3548028
• Log P: 5.453361
• 摩尔折射率: 125.4519 cm^3
• 极化性: 47.58189 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5