1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[({[1-(hydroxymethyl)cyclobutyl]methyl}amino)methyl]piperidin-2-one

• ChemBase编号: 617298
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC1(CO)CCC1
• Canonical SMILES: OCC1(CNCC2(O)CCCN(C2=O)Cc2cc(OC)ccc2F)CCC1
• InChI: InChI=1S/C20H29FN2O4/c1-27-16-4-5-17(21)15(10-16)11-23-9-3-8-20(26,18(23)25)13-22-12-19(14-24)6-2-7-19/h4-5,10,22,24,26H,2-3,6-9,11-14H2,1H3
• InChIKey: KSGQCHOOUDNRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[({[1-(hydroxymethyl)cyclobutyl]methyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[({[1-(hydroxymethyl)cyclobutyl]methyl}amino)methyl]piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-[({[1-(hydroxymethyl)cyclobutyl]methyl}amino)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452549
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1287374
• LogD (pH = 7.4): -0.75291497
• Log P: 0.9610034
• 摩尔折射率: 99.9449 cm^3
• 极化性: 39.00838 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.5
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8