1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 655462
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nccnc2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C19H21FN4O2/c1-23(13-17-10-21-7-8-22-17)19(26)15-5-6-18(25)24(12-15)11-14-3-2-4-16(20)9-14/h2-4,7-10,15H,5-6,11-13H2,1H3
• InChIKey: APAAJWYESBVDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-methyl-6-oxo-N-(2-pyrazinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Log P: 0.34547213
• 摩尔折射率: 94.0627 cm^3
• 极化性: 36.085426 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3454691
• LogD (pH = 7.4): 0.3454721

Provided by Chembridge

• Log P: 0.31
• LOG S: -1.36
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0