N-(1-{1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 628716
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)O)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-33-23-11-10-21(24(31)18-23)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: GIDWWQBYSFETFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.186118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66936535
• LogD (pH = 7.4): 2.3054361
• Log P: 2.9511201
• 摩尔折射率: 141.5094 cm^3
• 极化性: 49.774727 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: 3.39
• LOG S: -5.88
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8