1-(oxan-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 413032
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N(C(=O)C1CCN(CC1)C1CCOCC1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H24F3N3O2/c19-18(20,21)16(14-2-1-7-22-12-14)23-17(25)13-3-8-24(9-4-13)15-5-10-26-11-6-15/h1-2,7,12-13,15-16H,3-6,8-11H2,(H,23,25)
• InChIKey: UVCTUBLETUSEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(tetrahydro-2H-pyran-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.133316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3130946
• LogD (pH = 7.4): -1.0799967
• Log P: 0.45706216
• 摩尔折射率: 91.1404 cm^3
• 极化性: 34.621735 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5