1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 586856
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1onc(c1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1onc(c1)C
• InChI: InChI=1S/C19H24FN3O3/c1-14-10-17(26-21-14)12-22(2)13-19(25)8-3-9-23(18(19)24)11-15-4-6-16(20)7-5-15/h4-7,10,25H,3,8-9,11-13H2,1-2H3
• InChIKey: UAKCFGFJBGXYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• 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: 36.571873 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
• Acid pKa: 12.441143
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.93
• LOG S: -2.59
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1