1-[2-(3-fluorophenyl)ethyl]-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 635635
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CCC(C(=O)NC2CCOCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NC1CCOCC1
• InChI: InChI=1S/C19H25FN2O3/c20-16-3-1-2-14(12-16)6-9-22-13-15(4-5-18(22)23)19(24)21-17-7-10-25-11-8-17/h1-3,12,15,17H,4-11,13H2,(H,21,24)
• InChIKey: NFEQWHVCISWVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.86901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0010428
• LogD (pH = 7.4): 1.0010432
• Log P: 1.0010432
• 摩尔折射率: 92.6199 cm^3
• 极化性: 35.62093 Å^3
• 极化表面积: 58.64 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: 0.91
• LOG S: -2.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5