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

• ChemBase编号: 566240
• 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)NCCNc1c(cncc1)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C21H25FN4O2/c1-15-12-23-8-7-19(15)24-9-10-25-21(28)17-5-6-20(27)26(14-17)13-16-3-2-4-18(22)11-16/h2-4,7-8,11-12,17H,5-6,9-10,13-14H2,1H3,(H,23,24)(H,25,28)
• InChIKey: DWZJOIAIWVTQFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.888889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33686057
• LogD (pH = 7.4): 0.3892383
• Log P: 1.3214439
• 摩尔折射率: 106.5565 cm^3
• 极化性: 39.864998 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: 1.64
• LOG S: -3.4
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7