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

• ChemBase编号: 690325
• 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(OC)ccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-32-24-11-5-10-22(19-24)20-29-17-14-23(15-18-29)30-25(13-16-27-30)28-26(31)12-6-9-21-7-3-2-4-8-21/h2-5,7-8,10-11,13,16,19,23H,6,9,12,14-15,17-18,20H2,1H3,(H,28,31)
• InChIKey: ZZQPHHYNPBLMCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2905117
• LogD (pH = 7.4): 3.059522
• Log P: 4.0451922
• 摩尔折射率: 139.5285 cm^3
• 极化性: 49.17822 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: 3.92
• LOG S: -6.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8