2-methoxy-N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 542846
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C21H25N5O3/c1-28-20(16-5-3-2-4-6-16)21(27)23-19-7-11-22-26(19)18-8-12-25(13-9-18)15-17-10-14-29-24-17/h2-7,10-11,14,18,20H,8-9,12-13,15H2,1H3,(H,23,27)
• InChIKey: BADPPXBLMZONAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: N-{1-[1-(3-isoxazolylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24743308
• LogD (pH = 7.4): 1.5615367
• Log P: 1.6877116
• 摩尔折射率: 120.8725 cm^3
• 极化性: 41.501205 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 0.86
• LOG S: -3.73
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6