N-methyl-N-({1-[(2,4,5-trifluorophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 422264
• 分子式: C16H19F3N2O
• 平均质量: 312.3300696
• 单一同位素质量: 312.1449479
• SMILES: c1(c(cc(c(c1)F)F)F)CN1CC(=CCC1)CN(C(=O)C)C
• Canonical SMILES: CC(=O)N(CC1=CCCN(C1)Cc1cc(F)c(cc1F)F)C
• InChI: InChI=1S/C16H19F3N2O/c1-11(22)20(2)8-12-4-3-5-21(9-12)10-13-6-15(18)16(19)7-14(13)17/h4,6-7H,3,5,8-10H2,1-2H3
• InChIKey: ABZCZOZTTLINKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(2,4,5-trifluorophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-methyl-N-({1-[(2,4,5-trifluorophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-methyl-N-{[1-(2,4,5-trifluorobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0019647
• LogD (pH = 7.4): 1.8503715
• Log P: 1.8853313
• 摩尔折射率: 80.4092 cm^3
• 极化性: 29.594099 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4