2-fluoro-N-(4-{4-[(3-hydroxyadamantan-1-yl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 575208
• 分子式: C28H34FN3O2
• 平均质量: 463.5868632
• 单一同位素质量: 463.26350556
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NC34CC5(CC(C3)CC(C4)C5)O)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C28H34FN3O2/c29-25-4-2-1-3-24(25)26(33)30-21-5-7-23(8-6-21)32-11-9-22(10-12-32)31-27-14-19-13-20(15-27)17-28(34,16-19)18-27/h1-8,19-20,22,31,34H,9-18H2,(H,30,33)
• InChIKey: FTEOOGPBJTXOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(4-{4-[(3-hydroxyadamantan-1-yl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2-fluoro-N-(4-{4-[(3-hydroxyadamantan-1-yl)amino]piperidin-1-yl}phenyl)benzamide
• 别名: 2-fluoro-N-(4-{4-[(3-hydroxy-1-adamantyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.152681
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.42326957
• LogD (pH = 7.4): 0.8104067
• Log P: 3.6630397
• 摩尔折射率: 133.6482 cm^3
• 极化性: 50.58179 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 3.43
• LOG S: -6.07
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5