1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 528810
• 分子式: C21H29ClFN3O2
• 平均质量: 409.9252632
• 单一同位素质量: 409.19323308
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C21H29ClFN3O2/c1-14(2)24-20(27)15-5-9-25(10-6-15)17-7-11-26(12-8-17)21(28)16-3-4-19(23)18(22)13-16/h3-4,13-15,17H,5-12H2,1-2H3,(H,24,27)
• InChIKey: NBIKARCMZATYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(3-chloro-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): -0.9925266
• LogD (pH = 7.4): 0.47906062
• Log P: 2.308018
• 摩尔折射率: 109.6703 cm^3
• 极化性: 41.81977 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: 0.99
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3