1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 670109
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)c1ccc(cc1)F
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H30FN3O2/c1-15(2)23-20(26)16-7-11-24(12-8-16)19-9-13-25(14-10-19)21(27)17-3-5-18(22)6-4-17/h3-6,15-16,19H,7-14H2,1-2H3,(H,23,26)
• InChIKey: VGRHHWWSHLOIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(4-fluorobenzoyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.599601
• LogD (pH = 7.4): -0.1329245
• Log P: 1.7039734
• 摩尔折射率: 104.8655 cm^3
• 极化性: 39.88824 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3