2-(1-ethylpiperidin-4-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 451228
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CC2CCN(CC2)CC)CCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H27FN4O/c1-2-24-10-7-14(8-11-24)12-19(26)25-9-3-4-18(25)20-22-16-6-5-15(21)13-17(16)23-20/h5-6,13-14,18H,2-4,7-12H2,1H3,(H,22,23)
• InChIKey: SLQXREXWZHGTRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.468931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0401783
• LogD (pH = 7.4): 0.6376899
• Log P: 2.2934525
• 摩尔折射率: 99.6621 cm^3
• 极化性: 39.507614 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.63
• LOG S: -4.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4