2-cyclobutyl-5-fluoro-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 522092
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3OCCC3)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)C1CCCO1)C1CCC1
• InChI: InChI=1S/C21H26FN3O2/c22-15-6-7-18-17(13-15)23-20(14-3-1-4-14)25(18)16-8-10-24(11-9-16)21(26)19-5-2-12-27-19/h6-7,13-14,16,19H,1-5,8-12H2
• InChIKey: ZJYIHPAPOOXRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-fluoro-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-cyclobutyl-5-fluoro-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-cyclobutyl-5-fluoro-1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 19.952251
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.190655
• LogD (pH = 7.4): 2.6588433
• Log P: 2.6706443
• 摩尔折射率: 99.9845 cm^3
• 极化性: 39.715866 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.28
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3