1-[(2,3-difluorophenyl)methyl]-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 489569
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H27F2N3O2/c1-2-22-9-11-23(12-10-22)14-19(26)7-4-8-24(18(19)25)13-15-5-3-6-16(20)17(15)21/h3,5-6,26H,2,4,7-14H2,1H3
• InChIKey: LYWYTJFYASBHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.412749
• LogD (pH = 7.4): 0.3243845
• Log P: 1.5259765
• 摩尔折射率: 97.0757 cm^3
• 极化性: 37.060547 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.67
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4