1-(cyclobutylmethyl)-3-({[(3,5-difluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 727868
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1cc(cc(c1)F)F
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cc(F)cc(c1)F)CC1CCC1
• InChI: InChI=1S/C18H24F2N2O2/c19-15-7-14(8-16(20)9-15)10-21-12-18(24)5-2-6-22(17(18)23)11-13-3-1-4-13/h7-9,13,21,24H,1-6,10-12H2
• InChIKey: UHNFEDYQTJJGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-({[(3,5-difluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-({[(3,5-difluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-{[(3,5-difluorobenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46009713
• LogD (pH = 7.4): 1.2645328
• Log P: 2.164147
• 摩尔折射率: 87.5253 cm^3
• 极化性: 33.70386 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6