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

• ChemBase编号: 415371
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1(CC(C(=O)NCCF)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: FCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32FN3O/c23-9-10-24-22(27)19-6-3-11-26(16-19)20-7-12-25(13-8-20)21-14-17-4-1-2-5-18(17)15-21/h1-2,4-5,19-21H,3,6-16H2,(H,24,27)
• InChIKey: OGAVQRXRHULCSQ-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-fluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-fluoroethyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-fluoroethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.939589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4393744
• LogD (pH = 7.4): -0.9991791
• Log P: 2.1765068
• 摩尔折射率: 107.3336 cm^3
• 极化性: 41.39039 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: 2.79
• LOG S: -4.31
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5