1-cyclopropanecarbonyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 693138
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: C(NC(=O)C1CCN(C(=O)C2CC2)CC1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)14(13-3-1-2-8-21-13)22-15(24)11-6-9-23(10-7-11)16(25)12-4-5-12/h1-3,8,11-12,14H,4-7,9-10H2,(H,22,24)
• InChIKey: QVNGQFHJLFAOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.204206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4337866
• LogD (pH = 7.4): 1.4359347
• Log P: 1.4420292
• 摩尔折射率: 83.8882 cm^3
• 极化性: 31.849522 Å^3
• 极化表面积: 62.3 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: 0.88
• LOG S: -1.24
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5