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

• ChemBase编号: 486190
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(CC(C(=O)NCC(CO)(C)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OCC(CNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C25H39N3O2/c1-25(2,18-29)17-26-24(30)21-8-5-11-28(16-21)22-9-12-27(13-10-22)23-14-19-6-3-4-7-20(19)15-23/h3-4,6-7,21-23,29H,5,8-18H2,1-2H3,(H,26,30)
• InChIKey: QTRROEPHHRJGAQ-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-(3-hydroxy-2,2-dimethylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(3-hydroxy-2,2-dimethylpropyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.024941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.298832
• LogD (pH = 7.4): -0.85863686
• Log P: 2.31705
• 摩尔折射率: 122.6504 cm^3
• 极化性: 47.863194 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.67
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6