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

• ChemBase编号: 608803
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(Cc1onc(c1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccccc1F)Cc1onc(c1)C
• InChI: InChI=1S/C19H24FN3O3/c1-14-10-16(26-21-14)12-22(2)13-19(25)8-5-9-23(18(19)24)11-15-6-3-4-7-17(15)20/h3-4,6-7,10,25H,5,8-9,11-13H2,1-2H3
• InChIKey: ROPFHLFZGOPZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9451749
• LogD (pH = 7.4): 0.7826768
• Log P: 1.3197368
• 摩尔折射率: 96.5842 cm^3
• 极化性: 36.571728 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.52
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6