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

• ChemBase编号: 668625
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCN(CC1)C(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)C(C)C)F
• InChI: InChI=1S/C21H32FN3O3/c1-16(2)24-11-9-23(10-12-24)15-21(27)7-4-8-25(20(21)26)14-17-13-18(28-3)5-6-19(17)22/h5-6,13,16,27H,4,7-12,14-15H2,1-3H3
• InChIKey: CHRJSMPYJMIJTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4417925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.391017
• LogD (pH = 7.4): 0.31342608
• Log P: 1.6421783
• 摩尔折射率: 107.7413 cm^3
• 极化性: 41.72182 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.19
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6