1-[(3,4-difluorophenyl)methyl]-3-{[ethyl(methyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 645428
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H22F2N2O2/c1-3-19(2)11-16(22)7-4-8-20(15(16)21)10-12-5-6-13(17)14(18)9-12/h5-6,9,22H,3-4,7-8,10-11H2,1-2H3
• InChIKey: JDUPHHOTUSGKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-{[ethyl(methyl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-{[ethyl(methyl)amino]methyl}-3-hydroxypiperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-{[ethyl(methyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.446161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6129777
• LogD (pH = 7.4): -0.12784563
• Log P: 1.678857
• 摩尔折射率: 81.0256 cm^3
• 极化性: 30.757492 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4