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

• ChemBase编号: 377134
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)C)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-20-8-9-22(18-21(20)2)19-29-15-11-23(12-16-29)30-25(10-14-27-30)28-26(31)13-17-32-24-6-4-3-5-7-24/h3-10,14,18,23H,11-13,15-17,19H2,1-2H3,(H,28,31)
• InChIKey: YNRWNRDWYZXDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1803452
• LogD (pH = 7.4): 2.8598292
• Log P: 4.2601457
• 摩尔折射率: 139.8853 cm^3
• 极化性: 49.023994 Å^3
• 极化表面积: 59.39 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: 4.39
• LOG S: -6.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8