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

• ChemBase编号: 830316
• 分子式: C21H31FN2O4
• 平均质量: 394.4802432
• 单一同位素质量: 394.2267857
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCC1(O)CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCC1(O)CCCC1)F
• InChI: InChI=1S/C21H31FN2O4/c1-28-17-5-6-18(22)16(13-17)14-24-12-4-9-21(27,19(24)25)15-23-11-10-20(26)7-2-3-8-20/h5-6,13,23,26-27H,2-4,7-12,14-15H2,1H3
• InChIKey: IJARBBSQMXCANR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451463
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8052726
• LogD (pH = 7.4): -0.4350277
• Log P: 1.2869561
• 摩尔折射率: 104.6896 cm^3
• 极化性: 40.841045 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: 1.17
• LOG S: -3.08
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8