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

• ChemBase编号: 611494
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(nc2c(n1C1CCN(C(=O)CC)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1c(Cc2ccccc2OC)nc2c1ccc(c2)F
• InChI: InChI=1S/C23H26FN3O2/c1-3-23(28)26-12-10-18(11-13-26)27-20-9-8-17(24)15-19(20)25-22(27)14-16-6-4-5-7-21(16)29-2/h4-9,15,18H,3,10-14H2,1-2H3
• InChIKey: JLSQGHKXLRBDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)propan-1-one
• 别名: 5-fluoro-2-(2-methoxybenzyl)-1-(1-propionyl-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0160463
• LogD (pH = 7.4): 3.3723722
• Log P: 3.3798516
• 摩尔折射率: 110.0566 cm^3
• 极化性: 43.37537 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.69
• LOG S: -4.95
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3