N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 398641
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(Cc2c(F)cccc2)CC(CNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H27FN2O/c1-18(2,3)17(22)20-11-14-7-6-10-21(12-14)13-15-8-4-5-9-16(15)19/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,20,22)
• InChIKey: DEUZAGRDPRXXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.304661
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8680365
• LogD (pH = 7.4): 2.637439
• Log P: 3.389063
• 摩尔折射率: 88.0643 cm^3
• 极化性: 34.078087 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.56
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5