1-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 581261
• 分子式: C19H20FN3OS
• 平均质量: 357.4450032
• 单一同位素质量: 357.1311115
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(sc2)C(=O)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H20FN3OS/c1-12(24)18-8-13(11-25-18)10-23-7-3-2-4-17(23)19-21-15-6-5-14(20)9-16(15)22-19/h5-6,8-9,11,17H,2-4,7,10H2,1H3,(H,21,22)
• InChIKey: SSVFCZPOLYMFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 11.477121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1771104
• LogD (pH = 7.4): 3.6624153
• Log P: 3.6740935
• 摩尔折射率: 96.8472 cm^3
• 极化性: 38.13271 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.31
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4