N3-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 542573
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: C(=O)(N1CC(C(=O)NCCCc2nc3c([nH]2)ccc(c3)F)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H26FN5O2/c1-24(2)19(27)25-10-4-5-13(12-25)18(26)21-9-3-6-17-22-15-8-7-14(20)11-16(15)23-17/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: RHYZTHLSUNWWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.910704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68779546
• LogD (pH = 7.4): 0.92472786
• Log P: 0.9288956
• 摩尔折射率: 100.1971 cm^3
• 极化性: 39.240795 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.5
• LOG S: -3.22
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5