6-fluoro-2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 689861
• 分子式: C19H20FN3OS
• 平均质量: 357.4450032
• 单一同位素质量: 357.1311115
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C19H20FN3OS/c1-12-6-8-25-19(12)18(24)13-3-2-7-23(10-13)11-17-21-15-5-4-14(20)9-16(15)22-17/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,21,22)
• InChIKey: UACFXDZCRVPATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-3H-1,3-benzodiazole
• 别名: {1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 11.080272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9722703
• LogD (pH = 7.4): 3.7934768
• Log P: 3.826329
• 摩尔折射率: 97.0307 cm^3
• 极化性: 38.05338 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: 4.05
• LOG S: -4.16
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4