2-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-4-carboxamide

• ChemBase编号: 580388
• 分子式: C17H16ClF3N4O
• 平均质量: 384.7833496
• 单一同位素质量: 384.09647349
• SMILES: C(c1cnc(N2CC(NC(=O)c3cc(ncc3)Cl)CCC2)cc1)(F)(F)F
• Canonical SMILES: Clc1nccc(c1)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H16ClF3N4O/c18-14-8-11(5-6-22-14)16(26)24-13-2-1-7-25(10-13)15-4-3-12(9-23-15)17(19,20)21/h3-6,8-9,13H,1-2,7,10H2,(H,24,26)
• InChIKey: JLVVODPAHHJLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-4-carboxamide
• 别名: 2-chloro-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.898827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0960395
• LogD (pH = 7.4): 3.2810686
• Log P: 3.2840745
• 摩尔折射率: 93.6014 cm^3
• 极化性: 33.73525 Å^3
• 极化表面积: 58.12 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: 3.83
• LOG S: -6.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3