N-({1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 410480
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(Cc2c(ccc(c2)C)C)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H27FN2O/c1-16-5-6-17(2)20(12-16)15-25-11-3-4-18(14-25)13-24-22(26)19-7-9-21(23)10-8-19/h5-10,12,18H,3-4,11,13-15H2,1-2H3,(H,24,26)
• InChIKey: RCKMWAFUPTZJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-{[1-(2,5-dimethylbenzyl)-3-piperidinyl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.762905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1554011
• LogD (pH = 7.4): 2.6024234
• Log P: 4.4705434
• 摩尔折射率: 105.1148 cm^3
• 极化性: 39.617012 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: 4.62
• LOG S: -4.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5