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

• ChemBase编号: 321266
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C21H30FN3O2/c1-15(2)23-20(26)16-7-11-24(12-8-16)17-9-13-25(14-10-17)21(27)18-5-3-4-6-19(18)22/h3-6,15-17H,7-14H2,1-2H3,(H,23,26)
• InChIKey: TVXRFDOINQPDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(2-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): -1.5808241
• LogD (pH = 7.4): -0.08514777
• Log P: 1.7039734
• 摩尔折射率: 104.8655 cm^3
• 极化性: 39.890396 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: -3.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3