2-methoxy-N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 439009
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(n1)C)c1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-18-7-6-10-20(26-18)17-28-15-12-21(13-16-28)29-22(11-14-25-29)27-24(30)23(31-2)19-8-4-3-5-9-19/h3-11,14,21,23H,12-13,15-17H2,1-2H3,(H,27,30)
• InChIKey: QLZBEZBWRZRDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: 2-methoxy-N-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31208444
• LogD (pH = 7.4): 1.9198492
• Log P: 2.236864
• 摩尔折射率: 131.8651 cm^3
• 极化性: 46.36475 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.93
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6