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

• ChemBase编号: 382607
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: C1(C(C1C(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1)(C)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H29FN2O2/c1-20(2)17(21(20,3)4)19(26)24-11-5-6-14(13-24)12-23-18(25)15-7-9-16(22)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,23,25)
• InChIKey: XIROUWKGQGGBBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.900046
• LogD (pH = 7.4): 2.9000506
• Log P: 2.9000506
• 摩尔折射率: 100.1376 cm^3
• 极化性: 38.359394 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4