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

• ChemBase编号: 817960
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cscc3)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)Cc1cscc1)C1CCC1
• InChI: InChI=1S/C22H24FN3OS/c23-17-4-5-20-19(13-17)24-22(16-2-1-3-16)26(20)18-6-9-25(10-7-18)21(27)12-15-8-11-28-14-15/h4-5,8,11,13-14,16,18H,1-3,6-7,9-10,12H2
• InChIKey: WFRKQVYSARPNGA-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-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 2-cyclobutyl-5-fluoro-1-[1-(3-thienylacetyl)-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): 3.3618047
• LogD (pH = 7.4): 3.8299928
• Log P: 3.8417938
• 摩尔折射率: 108.0725 cm^3
• 极化性: 42.46485 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: 3.32
• LOG S: -6.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4