4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidine

• ChemBase编号: 691313
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: n1c(onc1CC1CCN(Cc2c(c(ccc2OC)F)F)CC1)C1CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)Cc1noc(n1)C1CC1)F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-25-16-5-4-15(20)18(21)14(16)11-24-8-6-12(7-9-24)10-17-22-19(26-23-17)13-2-3-13/h4-5,12-13H,2-3,6-11H2,1H3
• InChIKey: UPVNYGCOWJIUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidine
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-difluoro-6-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2048676
• LogD (pH = 7.4): 3.5361102
• Log P: 3.6682289
• 摩尔折射率: 94.9484 cm^3
• 极化性: 35.293346 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6