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

• ChemBase编号: 396211
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-33-24-18-21(10-11-23(24)31)19-29-16-13-22(14-17-29)30-25(12-15-27-30)28-26(32)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,18,22,31H,5,8-9,13-14,16-17,19H2,1H3,(H,28,32)
• InChIKey: PZRWXJZKCCPMAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.935372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2313828
• LogD (pH = 7.4): 2.998564
• Log P: 3.6464288
• 摩尔折射率: 141.5094 cm^3
• 极化性: 49.77601 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 3.19
• LOG S: -6.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8