2-fluoro-N-[4-(4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 504604
• 分子式: C28H30FN5O
• 平均质量: 471.5691032
• 单一同位素质量: 471.24343883
• SMILES: c1(nc2c(n1C)cccc2)CCNC1CCN(c2ccc(NC(=O)c3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C28H30FN5O/c1-33-26-9-5-4-8-25(26)32-27(33)14-17-30-20-15-18-34(19-16-20)22-12-10-21(11-13-22)31-28(35)23-6-2-3-7-24(23)29/h2-13,20,30H,14-19H2,1H3,(H,31,35)
• InChIKey: XUMYAWNVTZXMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[4-(4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-fluoro-N-[4-(4-{[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-fluoro-N-[4-(4-{[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.164276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0197104
• LogD (pH = 7.4): 2.1759834
• Log P: 4.504221
• 摩尔折射率: 138.8391 cm^3
• 极化性: 53.012398 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -6.96
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7