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

• ChemBase编号: 556452
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(Cc1oncc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)Cc1ccno1
• InChI: InChI=1S/C18H21F2N3O3/c1-22(11-14-6-8-21-26-14)12-18(25)7-3-9-23(17(18)24)10-13-4-2-5-15(19)16(13)20/h2,4-6,8,25H,3,7,9-12H2,1H3
• InChIKey: PFEORLNDGCVXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-{[(5-isoxazolylmethyl)(methyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4411125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.930396
• LogD (pH = 7.4): 0.79661244
• Log P: 1.3310686
• 摩尔折射率: 92.2091 cm^3
• 极化性: 34.569237 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: 1.74
• LOG S: -2.21
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6