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

• ChemBase编号: 649639
• 分子式: C22H31F2N3O
• 平均质量: 391.4978464
• 单一同位素质量: 391.24351907
• SMILES: N1(CC(C(=O)NCC(F)F)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: FC(CNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)F
• InChI: InChI=1S/C22H31F2N3O/c23-21(24)14-25-22(28)18-6-3-9-27(15-18)19-7-10-26(11-8-19)20-12-16-4-1-2-5-17(16)13-20/h1-2,4-5,18-21H,3,6-15H2,(H,25,28)
• InChIKey: JXXIFXLNFZMQNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.963821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1739802
• LogD (pH = 7.4): -0.73320836
• Log P: 2.3291147
• 摩尔折射率: 107.2938 cm^3
• 极化性: 41.106693 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: 2.99
• LOG S: -4.61
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5