1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 678587
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCOCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCOCC1)F
• InChI: InChI=1S/C18H25FN2O4/c1-24-15-3-4-16(19)14(11-15)12-21-6-2-5-18(23,17(21)22)13-20-7-9-25-10-8-20/h3-4,11,23H,2,5-10,12-13H2,1H3
• InChIKey: DDEKZARZKUSBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.440908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9032925
• LogD (pH = 7.4): 0.5889024
• Log P: 0.80317533
• 摩尔折射率: 91.5983 cm^3
• 极化性: 35.416134 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5