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

• ChemBase编号: 409077
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: c1(nc2c(n1C1CCN(C(=O)COc3ccc(cc3)OC)CC1)ccc(c2)F)CC
• Canonical SMILES: CCc1nc2c(n1C1CCN(CC1)C(=O)COc1ccc(cc1)OC)ccc(c2)F
• InChI: InChI=1S/C23H26FN3O3/c1-3-22-25-20-14-16(24)4-9-21(20)27(22)17-10-12-26(13-11-17)23(28)15-30-19-7-5-18(29-2)6-8-19/h4-9,14,17H,3,10-13,15H2,1-2H3
• InChIKey: YNPMZWNIXCAICM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.58545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4695885
• LogD (pH = 7.4): 3.0448442
• Log P: 3.0624154
• 摩尔折射率: 111.2968 cm^3
• 极化性: 44.058075 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.47
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4