1-[(2-fluorophenyl)methyl]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 401817
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNc1nccc(c1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCNc1nccc(c1)C
• InChI: InChI=1S/C21H25FN4O2/c1-15-8-9-23-19(12-15)24-10-11-25-21(28)17-6-7-20(27)26(14-17)13-16-4-2-3-5-18(16)22/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3,(H,23,24)(H,25,28)
• InChIKey: FXMBRRBRQTXTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.905939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5590369
• LogD (pH = 7.4): 1.6218929
• Log P: 1.9159014
• 摩尔折射率: 106.87 cm^3
• 极化性: 39.86742 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.4
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7