1-cyclobutanecarbonyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidine-4-carboxamide

• ChemBase编号: 478839
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N(C(=O)C1CCN(C(=O)C2CCC2)CC1)[C@@H](C(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)16(13-5-2-1-3-6-13)23-17(25)14-9-11-24(12-10-14)18(26)15-7-4-8-15/h1-3,5-6,14-16H,4,7-12H2,(H,23,25)/t16-/m1/s1
• InChIKey: RDUGHVXJKFRANU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.679266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8705833
• LogD (pH = 7.4): 2.8685925
• Log P: 2.8706093
• 摩尔折射率: 91.0932 cm^3
• 极化性: 34.49053 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5