2-ethyl-5-fluoro-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 608221
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c1(nc2c(n1C1CCN(Cc3oc(cc3)C)CC1)ccc(c2)F)CC
• Canonical SMILES: CCc1nc2c(n1C1CCN(CC1)Cc1ccc(o1)C)ccc(c2)F
• InChI: InChI=1S/C20H24FN3O/c1-3-20-22-18-12-15(21)5-7-19(18)24(20)16-8-10-23(11-9-16)13-17-6-4-14(2)25-17/h4-7,12,16H,3,8-11,13H2,1-2H3
• InChIKey: DCOYJEJNQPGNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-fluoro-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-ethyl-5-fluoro-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1,3-benzodiazole
• 别名: 2-ethyl-5-fluoro-1-{1-[(5-methyl-2-furyl)methyl]-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): 0.06317273
• LogD (pH = 7.4): 2.2367918
• Log P: 3.4605699
• 摩尔折射率: 96.7535 cm^3
• 极化性: 37.882282 Å^3
• 极化表面积: 34.2 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: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.84
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 3