1-[(3-fluorophenyl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 483553
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ncccc1C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCc1ncccc1C
• InChI: InChI=1S/C21H24FN3O2/c1-15-4-3-10-23-19(15)9-11-24-21(27)17-7-8-20(26)25(14-17)13-16-5-2-6-18(22)12-16/h2-6,10,12,17H,7-9,11,13-14H2,1H3,(H,24,27)
• InChIKey: WDVPWNGZMDREMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.890502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9587256
• LogD (pH = 7.4): 2.087954
• Log P: 2.0899026
• 摩尔折射率: 101.0635 cm^3
• 极化性: 38.71544 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: 1.7
• LOG S: -4.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6