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

• ChemBase编号: 709132
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O3/c1-32-21-13-16(5-6-20(21)30)15-28-11-8-19(9-12-28)29-22(7-10-25-29)27-23(31)26-18-4-2-3-17(24)14-18/h2-7,10,13-14,19,30H,8-9,11-12,15H2,1H3,(H2,26,27,31)
• InChIKey: BJILSHXDJVRCMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.918904
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.56166255
• LogD (pH = 7.4): 2.3284953
• Log P: 2.9718745
• 摩尔折射率: 132.9337 cm^3
• 极化性: 45.068253 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.81
• LOG S: -5.61
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5