2-(2-chloro-4-fluorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 853617
• 分子式: C18H24ClFN2O2
• 平均质量: 354.8467632
• 单一同位素质量: 354.15103392
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-11-15(20)5-4-14(16)10-17(23)22-9-3-6-18(24,13-22)12-21-7-1-2-8-21/h4-5,11,24H,1-3,6-10,12-13H2
• InChIKey: YKARLNRYWLAPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0222025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2127578
• LogD (pH = 7.4): 0.19759592
• Log P: 2.1218235
• 摩尔折射率: 92.9556 cm^3
• 极化性: 35.897846 Å^3
• 极化表面积: 43.78 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: 2.16
• LOG S: -3.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4