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

• ChemBase编号: 623338
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(n(ncc1)C1CCN(Cc2nccs2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C21H25N5O2S/c1-28-20(16-5-3-2-4-6-16)21(27)24-18-7-10-23-26(18)17-8-12-25(13-9-17)15-19-22-11-14-29-19/h2-7,10-11,14,17,20H,8-9,12-13,15H2,1H3,(H,24,27)
• InChIKey: NWTZJCLZRFZZMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43740267
• LogD (pH = 7.4): 1.8199693
• Log P: 1.9736536
• 摩尔折射率: 124.4881 cm^3
• 极化性: 43.291702 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: 1.22
• LOG S: -4.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6