1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 653923
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCN(CC1)C(C)C)O
• Canonical SMILES: CC(N1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C20H29F2N3O2/c1-15(2)24-11-9-23(10-12-24)14-20(27)7-4-8-25(19(20)26)13-16-5-3-6-17(21)18(16)22/h3,5-6,15,27H,4,7-14H2,1-2H3
• InChIKey: GZJHOAHHCQNJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(4-isopropylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-[(4-isopropyl-1-piperazinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0892727
• LogD (pH = 7.4): 0.615753
• Log P: 1.9425515
• 摩尔折射率: 101.4945 cm^3
• 极化性: 38.89156 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: 1.68
• LOG S: -1.74
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4