1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 735050
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H25F2N3O2/c1-21-8-10-22(11-9-21)13-18(25)6-3-7-23(17(18)24)12-14-4-2-5-15(19)16(14)20/h2,4-5,25H,3,6-13H2,1H3
• InChIKey: OTGSGAJNAZGWDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6981363
• LogD (pH = 7.4): 0.055603154
• Log P: 1.1691686
• 摩尔折射率: 92.3271 cm^3
• 极化性: 35.230892 Å^3
• 极化表面积: 47.02 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: 0.84
• LOG S: -1.36
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4