4-fluoro-N-{[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 497443
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H22FN3O2/c1-14-4-2-6-18(23-14)20(26)24-11-3-5-15(13-24)12-22-19(25)16-7-9-17(21)10-8-16/h2,4,6-10,15H,3,5,11-13H2,1H3,(H,22,25)
• InChIKey: PUIPVZIFVOPUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-fluoro-N-{[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 4-fluoro-N-({1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0997565
• LogD (pH = 7.4): 2.0998435
• Log P: 2.0998445
• 摩尔折射率: 97.4241 cm^3
• 极化性: 36.465343 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.39
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4