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

• ChemBase编号: 404692
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)CCc1ccccc1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c30-25(15-20-31-23-9-5-2-6-10-23)27-24-11-16-26-29(24)22-13-18-28(19-14-22)17-12-21-7-3-1-4-8-21/h1-11,16,22H,12-15,17-20H2,(H,27,30)
• InChIKey: GCJYYZODYYCJHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.317776
• LogD (pH = 7.4): 1.9082026
• Log P: 3.521964
• 摩尔折射率: 134.5579 cm^3
• 极化性: 47.261906 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9