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

• ChemBase编号: 414885
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCCCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCCCC1
• InChI: InChI=1S/C18H25FN2O2/c19-16-7-5-15(6-8-16)13-21-12-4-9-18(23,17(21)22)14-20-10-2-1-3-11-20/h5-8,23H,1-4,9-14H2
• InChIKey: UHNMGGFUMROIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3395609
• LogD (pH = 7.4): -0.009390597
• Log P: 2.0297132
• 摩尔折射率: 88.2026 cm^3
• 极化性: 33.986355 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: 2.88
• LOG S: -2.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4