1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(propan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 717584
• 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(CNC(C)C)O
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C16H22F2N2O2/c1-11(2)19-10-16(22)7-4-8-20(15(16)21)9-12-5-3-6-13(17)14(12)18/h3,5-6,11,19,22H,4,7-10H2,1-2H3
• InChIKey: KHBQUDUVZSWLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(propan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(isopropylamino)methyl]piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-[(isopropylamino)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.456252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4414612
• LogD (pH = 7.4): -0.2578062
• Log P: 1.712384
• 摩尔折射率: 80.1497 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4