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

• ChemBase编号: 505724
• 分子式: C22H32F3N3O
• 平均质量: 411.5041896
• 单一同位素质量: 411.24974732
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC(F)(F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C22H32F3N3O/c23-22(24,25)17-26-21(29)19-8-15-28(16-9-19)20-10-13-27(14-11-20)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,19-20H,4,7-17H2,(H,26,29)
• InChIKey: FLYNQUNCZSCQRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.522046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.368519
• LogD (pH = 7.4): 0.17083184
• Log P: 2.5300457
• 摩尔折射率: 109.9587 cm^3
• 极化性: 41.66107 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7