1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one

• ChemBase编号: 499670
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCCC
• Canonical SMILES: CCCNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H22F2N2O2/c1-2-8-19-11-16(22)7-4-9-20(15(16)21)10-12-5-3-6-13(17)14(12)18/h3,5-6,19,22H,2,4,7-11H2,1H3
• InChIKey: DXRKKIFKQCJYAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.350049
• LogD (pH = 7.4): -0.23181474
• Log P: 1.8183314
• 摩尔折射率: 80.2549 cm^3
• 极化性: 30.757349 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: 2.36
• LOG S: -3.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4