2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 518942
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Nc2ccccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H19FN4O/c20-13-9-10-15-16(12-13)23-18(22-15)17-8-4-5-11-24(17)19(25)21-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,17H,4-5,8,11H2,(H,21,25)(H,22,23)
• InChIKey: OPTOXQPPCSLKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-phenylpiperidine-1-carboxamide
• 别名: 2-(5-fluoro-1H-benzimidazol-2-yl)-N-phenyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.46053
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5046926
• LogD (pH = 7.4): 3.6120777
• Log P: 3.613685
• 摩尔折射率: 94.3449 cm^3
• 极化性: 36.53667 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.2
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2