N-(3-{4-[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide

• ChemBase编号: 390756
• 分子式: C26H27F3N4O
• 平均质量: 468.5139896
• 单一同位素质量: 468.21369616
• SMILES: C(c1ccc(CN(C2CCN(c3cc(NC(=O)c4ccncc4)ccc3)CC2)C)cc1)(F)(F)F
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)NC(=O)c1ccncc1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O/c1-32(18-19-5-7-21(8-6-19)26(27,28)29)23-11-15-33(16-12-23)24-4-2-3-22(17-24)31-25(34)20-9-13-30-14-10-20/h2-10,13-14,17,23H,11-12,15-16,18H2,1H3,(H,31,34)
• InChIKey: YOOJHGRHQVVGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide
• IUPAC传统名: N-(3-{4-[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide
• 别名: N-[3-(4-{methyl[4-(trifluoromethyl)benzyl]amino}-1-piperidinyl)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.917847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2372111
• LogD (pH = 7.4): 2.626461
• Log P: 4.58463
• 摩尔折射率: 129.9006 cm^3
• 极化性: 47.400555 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6