1-(2,6-difluorobenzoyl)-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine

• ChemBase编号: 472892
• 分子式: C22H29F2N3O2
• 平均质量: 405.4813664
• 单一同位素质量: 405.22278362
• SMILES: C(=O)(c1c(F)cccc1F)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C22H29F2N3O2/c23-18-4-3-5-19(24)20(18)22(29)27-14-8-17(9-15-27)25-12-6-16(7-13-25)21(28)26-10-1-2-11-26/h3-5,16-17H,1-2,6-15H2
• InChIKey: OQDPHQDMIOJUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluorobenzoyl)-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(2,6-difluorobenzoyl)-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-(2,6-difluorobenzoyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5328778
• LogD (pH = 7.4): 0.025283657
• Log P: 1.7027658
• 摩尔折射率: 108.3522 cm^3
• 极化性: 40.722874 Å^3
• 极化表面积: 43.86 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: 0.26
• LOG S: -3.24
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3