1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 617169
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ncccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCc1ccccn1
• InChI: InChI=1S/C20H22FN3O2/c21-18-7-2-1-5-15(18)13-24-14-16(8-9-19(24)25)20(26)23-12-10-17-6-3-4-11-22-17/h1-7,11,16H,8-10,12-14H2,(H,23,26)
• InChIKey: DWKFNFDAQLSFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8070965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5324839
• LogD (pH = 7.4): 1.5758964
• Log P: 1.5764812
• 摩尔折射率: 96.0223 cm^3
• 极化性: 36.95384 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6