1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 851091
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCN(CC1)CC=C)O
• Canonical SMILES: C=CCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C21H30FN3O3/c1-3-8-23-10-12-24(13-11-23)16-21(27)7-4-9-25(20(21)26)15-17-14-18(28-2)5-6-19(17)22/h3,5-6,14,27H,1,4,7-13,15-16H2,2H3
• InChIKey: CBQPXYHPNOSZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 3-[(4-allylpiperazin-1-yl)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2400355
• LogD (pH = 7.4): 0.5183521
• Log P: 1.6000452
• 摩尔折射率: 107.7366 cm^3
• 极化性: 41.476738 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.1
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7