1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 515571
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2/c18-15-6-4-14(5-7-15)12-20-11-3-8-17(22,16(20)21)13-19-9-1-2-10-19/h4-7,22H,1-3,8-13H2
• InChIKey: PWXHOIQCAJLDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-(1-pyrrolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8134346
• LogD (pH = 7.4): -0.5723524
• Log P: 1.5851445
• 摩尔折射率: 83.6016 cm^3
• 极化性: 32.150177 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: 2.32
• LOG S: -2.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4