1-(2,3-dihydro-1H-inden-2-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 550225
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1Cc2c(C1)cccc2)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C26H27N3O2/c30-26(28-22-10-11-25(27-18-22)31-24-8-2-1-3-9-24)19-12-14-29(15-13-19)23-16-20-6-4-5-7-21(20)17-23/h1-11,18-19,23H,12-17H2,(H,28,30)
• InChIKey: JDEKMUVYIFOTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3102831
• LogD (pH = 7.4): 2.6189399
• Log P: 4.687444
• 摩尔折射率: 123.3921 cm^3
• 极化性: 47.051884 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: 4.37
• LOG S: -5.86
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5