1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 696048
• 分子式: C20H26FN3O4
• 平均质量: 391.4365432
• 单一同位素质量: 391.19073455
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(Cc1onc(c1)C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1onc(c1)C)C)F
• InChI: InChI=1S/C20H26FN3O4/c1-14-9-17(28-22-14)12-23(2)13-20(26)7-4-8-24(19(20)25)11-15-10-16(27-3)5-6-18(15)21/h5-6,9-10,26H,4,7-8,11-13H2,1-3H3
• InChIKey: QOTXKLYEPDGRMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1028461
• LogD (pH = 7.4): 0.62500554
• Log P: 1.1620655
• 摩尔折射率: 103.0474 cm^3
• 极化性: 39.116707 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.04
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7