1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 722023
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCNCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCNCC1)F
• InChI: InChI=1S/C18H26FN3O3/c1-25-15-3-4-16(19)14(11-15)12-22-8-2-5-18(24,17(22)23)13-21-9-6-20-7-10-21/h3-4,11,20,24H,2,5-10,12-13H2,1H3
• InChIKey: NHISZBLLGOTDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7836483
• LogD (pH = 7.4): -1.4315823
• Log P: 0.4857474
• 摩尔折射率: 93.2792 cm^3
• 极化性: 36.2175 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.5
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5