3-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase编号: 610400
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)OCCO2)Nc1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O3/c25-18-2-1-3-19(15-18)27-24(31)28-23-6-9-26-30(23)20-7-10-29(11-8-20)16-17-4-5-21-22(14-17)33-13-12-32-21/h1-6,9,14-15,20H,7-8,10-13,16H2,(H2,27,28,31)
• InChIKey: NEUPVJJXVCZVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.341215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55207425
• LogD (pH = 7.4): 2.3187523
• Log P: 3.0429199
• 摩尔折射率: 135.447 cm^3
• 极化性: 46.25318 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.55
• LOG S: -6.07
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5