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

• ChemBase编号: 500242
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N1(C2Cc3c(C2)cccc3)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1Cc2c(C1)cccc2)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C26H27N3O2/c30-26(28-24-11-3-4-12-25(24)31-23-10-5-13-27-17-23)21-9-6-14-29(18-21)22-15-19-7-1-2-8-20(19)16-22/h1-5,7-8,10-13,17,21-22H,6,9,14-16,18H2,(H,28,30)
• InChIKey: GZUCERVYAMEPKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.219024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8050872
• LogD (pH = 7.4): 2.095837
• Log P: 4.248894
• 摩尔折射率: 122.9246 cm^3
• 极化性: 47.04925 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: 3.84
• LOG S: -5.36
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5