3-[(cyclobutylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 752949
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC1CCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC1CCC1)F
• InChI: InChI=1S/C18H25FN2O3/c1-24-15-6-7-16(19)13(10-15)11-21-9-3-8-18(23,17(21)22)12-20-14-4-2-5-14/h6-7,10,14,20,23H,2-5,8-9,11-12H2,1H3
• InChIKey: UDMMRBAEQGRJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclobutylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(cyclobutylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(cyclobutylamino)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.454983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5870664
• LogD (pH = 7.4): -0.3366663
• Log P: 1.548761
• 摩尔折射率: 89.0413 cm^3
• 极化性: 34.688023 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5