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

• ChemBase编号: 408902
• 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)c3cc(F)ccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30FN3O2/c23-19-7-3-5-17(15-19)21(27)25-13-8-20(9-14-25)26-12-4-6-18(16-26)22(28)24-10-1-2-11-24/h3,5,7,15,18,20H,1-2,4,6,8-14,16H2
• InChIKey: HFJBOYKCRFYXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(3-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): -1.6578301
• LogD (pH = 7.4): -0.33982566
• Log P: 1.7159714
• 摩尔折射率: 107.9818 cm^3
• 极化性: 41.004246 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: 1.77
• LOG S: -3.54
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3