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

• ChemBase编号: 677576
• 分子式: C22H30F3N3O
• 平均质量: 409.4883096
• 单一同位素质量: 409.23409726
• SMILES: N1(CC(C(=O)NCC(F)(F)F)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCC(F)(F)F
• InChI: InChI=1S/C22H30F3N3O/c23-22(24,25)15-26-21(29)18-6-3-9-28(14-18)19-7-10-27(11-8-19)20-12-16-4-1-2-5-17(16)13-20/h1-2,4-5,18-20H,3,6-15H2,(H,26,29)
• InChIKey: ZQHIKRRMCUMPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2,2,2-trifluoroethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.630958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6824658
• LogD (pH = 7.4): -0.209875
• Log P: 2.2439547
• 摩尔折射率: 108.1835 cm^3
• 极化性: 40.87074 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.4
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4