1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 559160
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O3/c18-14-3-2-13(10-15(14)19)11-21-5-1-4-17(23,16(21)22)12-20-6-8-24-9-7-20/h2-3,10,23H,1,4-9,11-12H2
• InChIKey: OIWFDQJWQYXEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-(4-morpholinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.440943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65129817
• LogD (pH = 7.4): 0.86906385
• Log P: 1.1035485
• 摩尔折射率: 85.3515 cm^3
• 极化性: 32.616695 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4