N-(1-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 602804
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-20(31)22-7-5-6-21(18-22)19-29-15-11-23(12-16-29)30-25(10-14-27-30)28-26(32)13-17-33-24-8-3-2-4-9-24/h2-10,14,18,23H,11-13,15-17,19H2,1H3,(H,28,32)
• InChIKey: ZXCUIGYLYGVHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-{1-[1-(3-acetylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.468233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75617737
• LogD (pH = 7.4): 2.411126
• Log P: 2.7909503
• 摩尔折射率: 140.2057 cm^3
• 极化性: 49.22331 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.69
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9