1-[2-(2-fluorophenyl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 367717
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)c1c(c2c(F)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ccccc1F)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C23H27FN2O2/c24-21-11-4-3-9-19(21)18-8-1-2-10-20(18)22(27)26-15-7-12-23(28,17-26)16-25-13-5-6-14-25/h1-4,8-11,28H,5-7,12-17H2
• InChIKey: OIJAIWLXUQXVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-fluorophenyl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[2-(2-fluorophenyl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(2'-fluorobiphenyl-2-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.021587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13798623
• LogD (pH = 7.4): 1.2951263
• Log P: 3.1848388
• 摩尔折射率: 109.2356 cm^3
• 极化性: 42.866737 Å^3
• 极化表面积: 43.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 43.78 Å^2