1-(2,3-difluoro-6-methoxybenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 489137
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C(=O)(c1c(c(ccc1OC)F)F)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCCCC1CCN1CCCC1)F)F
• InChI: InChI=1S/C19H26F2N2O2/c1-25-16-8-7-15(20)18(21)17(16)19(24)23-12-3-2-6-14(23)9-13-22-10-4-5-11-22/h7-8,14H,2-6,9-13H2,1H3
• InChIKey: YNRFPUPVMLXJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53109795
• LogD (pH = 7.4): 0.8986915
• Log P: 2.7935057
• 摩尔折射率: 94.0635 cm^3
• 极化性: 35.383087 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5