N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 625068
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C(=O)(N(Cc1cc(F)ccc1)Cc1ccc(cc1)OC)CC1=CCNCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC1=CCNCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O2/c1-27-21-7-5-18(6-8-21)15-25(16-19-3-2-4-20(23)13-19)22(26)14-17-9-11-24-12-10-17/h2-9,13,24H,10-12,14-16H2,1H3
• InChIKey: CLUDAWYQQFLGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-(3-fluorobenzyl)-N-(4-methoxybenzyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29189736
• LogD (pH = 7.4): 0.7301071
• Log P: 2.893548
• 摩尔折射率: 105.8668 cm^3
• 极化性: 40.42109 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7