N-({1-[(4-fluorophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-methylbenzamide

• ChemBase编号: 640358
• 分子式: C21H23FN2O
• 平均质量: 338.4185232
• 单一同位素质量: 338.17944159
• SMILES: C(=O)(c1c(C)cccc1)NCC1=CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(=CC1)CNC(=O)c1ccccc1C
• InChI: InChI=1S/C21H23FN2O/c1-16-4-2-3-5-20(16)21(25)23-14-17-10-12-24(13-11-17)15-18-6-8-19(22)9-7-18/h2-10H,11-15H2,1H3,(H,23,25)
• InChIKey: GFZAJYYJGRTYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-fluorophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-methylbenzamide
• IUPAC传统名: N-({1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)-2-methylbenzamide
• 别名: N-{[1-(4-fluorobenzyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.340337
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5456706
• LogD (pH = 7.4): 3.255909
• Log P: 3.7438471
• 摩尔折射率: 100.7914 cm^3
• 极化性: 37.61324 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: 3.34
• LOG S: -4.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5