1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 486461
• 分子式: C21H31F2N3O
• 平均质量: 379.4871464
• 单一同位素质量: 379.24351907
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(Cc3cc(cc(c3)F)F)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C21H31F2N3O/c1-15(2)24-21(27)17-3-9-26(10-4-17)20-5-7-25(8-6-20)14-16-11-18(22)13-19(23)12-16/h11-13,15,17,20H,3-10,14H2,1-2H3,(H,24,27)
• InChIKey: QVIGBVJQVWJCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(3,5-difluorobenzyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4522532
• LogD (pH = 7.4): 0.07048671
• Log P: 2.4900796
• 摩尔折射率: 104.7528 cm^3
• 极化性: 40.076412 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.17
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4