1-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 316359
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(c1)F)NCC1CCCO1
• InChI: InChI=1S/C23H32FN3O3/c24-19-4-1-3-18(15-19)23(29)27-12-8-20(9-13-27)26-10-6-17(7-11-26)22(28)25-16-21-5-2-14-30-21/h1,3-4,15,17,20-21H,2,5-14,16H2,(H,25,28)
• InChIKey: CMQBWRTWJRVHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3-fluorobenzoyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9474667
• LogD (pH = 7.4): -0.4696968
• Log P: 1.3491794
• 摩尔折射率: 113.9528 cm^3
• 极化性: 43.55665 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5