1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(oxan-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 509397
• 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)CNCC1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC1CCOCC1)F
• InChI: InChI=1S/C20H29FN2O4/c1-26-17-3-4-18(21)16(11-17)13-23-8-2-7-20(25,19(23)24)14-22-12-15-5-9-27-10-6-15/h3-4,11,15,22,25H,2,5-10,12-14H2,1H3
• InChIKey: UHAPBLWUJMLCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(oxan-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(oxan-4-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.464243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1384895
• LogD (pH = 7.4): -1.2154182
• Log P: 1.0604147
• 摩尔折射率: 100.5226 cm^3
• 极化性: 39.07838 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7