N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 334847
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2=CCCCC2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CC1=CCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c30-24(14-18-32-22-9-5-2-6-10-22)27-23-11-15-26-29(23)21-12-16-28(17-13-21)25(31)19-20-7-3-1-4-8-20/h2,5-7,9-11,15,21H,1,3-4,8,12-14,16-19H2,(H,27,30)
• InChIKey: XTUWNWRXCKNIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-{1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6321733
• LogD (pH = 7.4): 2.632247
• Log P: 2.6322482
• 摩尔折射率: 136.0888 cm^3
• 极化性: 47.58387 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.76
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8