3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 761829
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H27FN4O2/c21-15-4-5-16-17(12-15)23-18(22-16)6-7-19(26)25-11-3-8-20(27,14-25)13-24-9-1-2-10-24/h4-5,12,27H,1-3,6-11,13-14H2,(H,22,23)
• InChIKey: HRMKEIZDIAZLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 11.898769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4575455
• LogD (pH = 7.4): -0.8140897
• Log P: 1.1142162
• 摩尔折射率: 101.0877 cm^3
• 极化性: 40.137043 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.66
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5