1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-3-hydroxy-2-phenylpropan-1-one

• ChemBase编号: 540803
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(c3ccccc3)CO)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: OCC(C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)C1CCC1)c1ccccc1
• InChI: InChI=1S/C25H28FN3O2/c26-19-9-10-23-22(15-19)27-24(18-7-4-8-18)29(23)20-11-13-28(14-12-20)25(31)21(16-30)17-5-2-1-3-6-17/h1-3,5-6,9-10,15,18,20-21,30H,4,7-8,11-14,16H2
• InChIKey: QXWLDDLIINZFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-3-hydroxy-2-phenylpropan-1-one
• IUPAC传统名: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-3-hydroxy-2-phenylpropan-1-one
• 别名: 3-[4-(2-cyclobutyl-5-fluoro-1H-benzimidazol-1-yl)-1-piperidinyl]-3-oxo-2-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.183178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8435779
• LogD (pH = 7.4): 3.311766
• Log P: 3.323567
• 摩尔折射率: 117.3159 cm^3
• 极化性: 46.272133 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5