N-cyclopropyl-1-{1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 359985
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C22H28F3N3O2/c23-22(24,25)17-3-1-16(2-4-17)21(30)28-13-9-19(10-14-28)27-11-7-15(8-12-27)20(29)26-18-5-6-18/h1-4,15,18-19H,5-14H2,(H,26,29)
• InChIKey: NPVOMQGAIJHJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[4-(trifluoromethyl)benzoyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1701889
• LogD (pH = 7.4): 0.2998756
• Log P: 2.1313014
• 摩尔折射率: 108.6666 cm^3
• 极化性: 40.560776 Å^3
• 极化表面积: 52.65 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: 0.74
• LOG S: -4.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4