N-[1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 395455
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C26H27N5O2/c1-19-7-8-24(33-19)21-5-2-4-20(16-21)18-30-14-10-23(11-15-30)31-25(9-13-28-31)29-26(32)22-6-3-12-27-17-22/h2-9,12-13,16-17,23H,10-11,14-15,18H2,1H3,(H,29,32)
• InChIKey: JLOZXCDEADMLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• 别名: N-(1-{1-[3-(5-methyl-2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08336415
• LogD (pH = 7.4): 1.8237886
• Log P: 3.0229218
• 摩尔折射率: 140.3318 cm^3
• 极化性: 49.794632 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.29
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6