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

• ChemBase编号: 327710
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C21H22FN3O2/c1-27-17-6-2-4-14(10-17)21(26)15-5-3-9-25(12-15)13-20-23-18-8-7-16(22)11-19(18)24-20/h2,4,6-8,10-11,15H,3,5,9,12-13H2,1H3,(H,23,24)
• InChIKey: GBCCQQKHPJLNSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1656446
• LogD (pH = 7.4): 3.1855025
• Log P: 3.242355
• 摩尔折射率: 101.5628 cm^3
• 极化性: 40.142525 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4