2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 401648
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H22FN5O2/c1-24-9-6-21-19(24)13-4-7-25(8-5-13)18(26)12-27-11-17-22-15-3-2-14(20)10-16(15)23-17/h2-3,6,9-10,13H,4-5,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: ULLGKDZUDXUPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 5-fluoro-2-({2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.262713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19853541
• LogD (pH = 7.4): 0.9338212
• Log P: 0.9675149
• 摩尔折射率: 97.8676 cm^3
• 极化性: 38.39027 Å^3
• 极化表面积: 76.04 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: 1.78
• LOG S: -3.43
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5