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

• ChemBase编号: 350555
• 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(Cc3c(cc(cc3)F)F)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C21H31F2N3O/c1-15(2)24-21(27)16-5-11-26(12-6-16)19-7-9-25(10-8-19)14-17-3-4-18(22)13-20(17)23/h3-4,13,15-16,19H,5-12,14H2,1-2H3,(H,24,27)
• InChIKey: WGUQPXHFZPBRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(2,4-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): -1.3607657
• LogD (pH = 7.4): 0.08961479
• Log P: 2.4900796
• 摩尔折射率: 104.7528 cm^3
• 极化性: 40.076298 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: -2.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4