1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 843002
• 分子式: C14H17F2NO
• 平均质量: 253.2876864
• 单一同位素质量: 253.12782061
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC=C(CC1)C
• Canonical SMILES: COc1ccc(c(c1CN1CCC(=CC1)C)F)F
• InChI: InChI=1S/C14H17F2NO/c1-10-5-7-17(8-6-10)9-11-13(18-2)4-3-12(15)14(11)16/h3-5H,6-9H2,1-2H3
• InChIKey: JVYFBWONBCVSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7689699
• LogD (pH = 7.4): 2.8616922
• Log P: 2.9300883
• 摩尔折射率: 68.8833 cm^3
• 极化性: 25.623138 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.77
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3