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

• ChemBase编号: 316832
• 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)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nccs1)CCOc1ccccc1
• InChI: InChI=1S/C21H25N5O2S/c27-20(9-14-28-18-4-2-1-3-5-18)24-19-6-10-23-26(19)17-7-12-25(13-8-17)16-21-22-11-15-29-21/h1-6,10-11,15,17H,7-9,12-14,16H2,(H,24,27)
• InChIKey: AYBNZKMRNGXLET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42810062
• LogD (pH = 7.4): 1.8112975
• Log P: 1.965262
• 摩尔折射率: 124.3383 cm^3
• 极化性: 43.283234 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8