1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 745475
• 分子式: C24H25F2N3O
• 平均质量: 409.4716064
• 单一同位素质量: 409.19656888
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(F)ccc3)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)C1CCC1
• InChI: InChI=1S/C24H25F2N3O/c25-18-6-1-3-16(13-18)14-23(30)28-11-9-20(10-12-28)29-22-8-7-19(26)15-21(22)27-24(29)17-4-2-5-17/h1,3,6-8,13,15,17,20H,2,4-5,9-12,14H2
• InChIKey: NBWWASVTOGKQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
• 别名: 2-cyclobutyl-5-fluoro-1-{1-[(3-fluorophenyl)acetyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7240646
• LogD (pH = 7.4): 4.1922526
• Log P: 4.204054
• 摩尔折射率: 111.1831 cm^3
• 极化性: 43.468327 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.58
• LOG S: -6.82
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4