1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 419506
• 分子式: C17H22F2N4O
• 平均质量: 336.3795864
• 单一同位素质量: 336.17616778
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)Cc1nncn1C)F)F
• InChI: InChI=1S/C17H22F2N4O/c1-22-11-20-21-16(22)9-12-5-7-23(8-6-12)10-13-15(24-2)4-3-14(18)17(13)19/h3-4,11-12H,5-10H2,1-2H3
• InChIKey: XAPJPIHYLLTJOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19023131
• LogD (pH = 7.4): 1.6015524
• Log P: 1.768498
• 摩尔折射率: 90.3764 cm^3
• 极化性: 33.1332 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.21
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5