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

• ChemBase编号: 487195
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N1(C2Cc3c(C2)cccc3)C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C1Cc2c(C1)cccc2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H27N3O2/c30-26(28-21-10-12-23(13-11-21)31-24-8-5-14-27-18-24)25-9-3-4-15-29(25)22-16-19-6-1-2-7-20(19)17-22/h1-2,5-8,10-14,18,22,25H,3-4,9,15-17H2,(H,28,30)
• InChIKey: SEEGBRRVDRHTMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9402013
• LogD (pH = 7.4): 3.7592294
• Log P: 4.5601816
• 摩尔折射率: 122.6686 cm^3
• 极化性: 47.047173 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5