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

• ChemBase编号: 453825
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNc1cnccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C20H23FN4O2/c21-17-4-1-3-15(11-17)13-25-14-16(6-7-19(25)26)20(27)24-10-9-23-18-5-2-8-22-12-18/h1-5,8,11-12,16,23H,6-7,9-10,13-14H2,(H,24,27)
• InChIKey: YGLJKGWGENCAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.839218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53153306
• LogD (pH = 7.4): 0.8026401
• Log P: 0.8080225
• 摩尔折射率: 101.5153 cm^3
• 极化性: 38.108932 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: -0.27
• LOG S: -2.98
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7