4-fluoro-3-methoxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 505762
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H21FN4O2/c1-25-16-10-14(5-6-15(16)19)17(24)22-11-13-4-2-9-23(12-13)18-20-7-3-8-21-18/h3,5-8,10,13H,2,4,9,11-12H2,1H3,(H,22,24)
• InChIKey: CCJNJBIIYAURBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-methoxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-fluoro-3-methoxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• 别名: 4-fluoro-3-methoxy-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.416524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2057161
• LogD (pH = 7.4): 2.2079241
• Log P: 2.2079523
• 摩尔折射率: 93.9918 cm^3
• 极化性: 34.65118 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.06
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5