1-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 785026
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ccc(cc3)F)CC2)CCC1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30FN3O2/c23-19-7-5-17(6-8-19)21(27)25-14-9-20(10-15-25)26-13-3-4-18(16-26)22(28)24-11-1-2-12-24/h5-8,18,20H,1-4,9-16H2
• InChIKey: QHJUCRNUHNPOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(4-fluorobenzoyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6623088
• LogD (pH = 7.4): -0.3568965
• Log P: 1.7159714
• 摩尔折射率: 107.9818 cm^3
• 极化性: 41.003544 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: 1.74
• LOG S: -3.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3