1-(2,3-difluoro-6-methoxybenzoyl)-4-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 676310
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: c1(C(=O)N2CCC(C3CCN(CC3)C)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCC(CC1)C1CCN(CC1)C)F)F
• InChI: InChI=1S/C19H26F2N2O2/c1-22-9-5-13(6-10-22)14-7-11-23(12-8-14)19(24)17-16(25-2)4-3-15(20)18(17)21/h3-4,13-14H,5-12H2,1-2H3
• InChIKey: FGDWVYRPBIFAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(1-methylpiperidin-4-yl)piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7859693
• LogD (pH = 7.4): 0.69121873
• Log P: 2.5110476
• 摩尔折射率: 94.1909 cm^3
• 极化性: 35.383118 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3